Wikidata:Dataset Imports/Chemical Composition of Cannabis Sativa
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Constituents of Cannabis Sativa in their common chemical name and Simplified Molecular Line Entry Input (SMILES). This was abstracted from the knowledge graph Global-Chem.
Reference: https://pubmed.ncbi.nlm.nih.gov/6991645/
Cannabis Acids
[edit]| Chemical Name | SMILES |
|---|---|
| arabinonic acid | C(C(C(C(C(=O)O)O)O)O)O |
| azelaic acid | C(CCCC(=O)O)CCCC(=O)O |
| cinnamic acid | C1=CC=C(C=C1)C=CC(=O)O |
| citric acid | OC(=O)CC(O)(CC(O)=O)C(O)=O |
| glucaric acid | OC(C(O)C(O)C(O)=O)C(O)C(O)=O |
| gluconic acid | OCC(O)C(O)C(O)C(O)C(O)=O |
| glyceric acid | OCC(O)C(O)=O |
| p-hydroxybenzoic acid | OC(=O)c1ccc(O)cc1 |
| p-hydroxycinnamic acid | OC(=O)C=Cc1ccc(O)cc1 |
| isocitric acid | OC(C(CC(O)=O)C(O)=O)C(O)=O |
| malic acid | OC(CC(O)=O)C(O)=O |
| malonic acid | OC(=O)CC(O)=O |
| 3-methyoxy-4-hydroxycinnamic acetate | COC1=C(C=CC(=C1)C=CC(=O)O)[O-] |
| phosphoric acid | O[P](O)(O)=O |
| pyroglutamic acid | OC(=O)C1CCC(=O)N1 |
| quinic acid | C1C(C(C(CC1(C(=O)O)O)O)O)O |
| succinic acid | OC(=O)CCC(O)=O |
| threonic acid | OCC(O)C(O)C(O)=O |
| vanillic acid | COc1cc(ccc1O)C(O)=O |
Cannabis Alcohols
[edit]| Chemical Name | SMILES |
|---|---|
| methanol | CO |
| ethanol | CCO |
| octanol-1 | CCCCCCCC(O) |
| octanol-3 | CCCCCC(O)CC |
| nonanol-1 | CCCCCCCCC(O) |
| hexadecanol-1 | CCCCCCCC(O)CCCCCC |
Cannabis Aldehydes
[edit]| Chemical Name | SMILES |
|---|---|
| acetaldehyde | CC=O |
| isobutyraldehyde | CC(C)C=O |
| pentanal | CCCCC=O |
| hexanal | CCCCCC=O |
| heptanal | CCCCCCC=O |
| octanal | CCCCCCCC=O |
| nonanal | CCCCCCCCC=O |
| decanal | CCCCCCCCCC=O |
| undecanal | CCCCCCCCCCC=O |
| dodecanal | CCCCCCCCCCCC=O |
| tridecanal | CCCCCCCCCCCCC=O |
| p-ethylbenzaldehyde | CCc1ccc(C=O)cc1 |
Cannabis Amino Acids
[edit]| Chemical Name | SMILES |
|---|---|
| alanine | CC(C(=O)O)N |
| asparatic acid | C(C(C(=O)O)N)C(=O)O |
| cystine | C(C(C(=O)O)N)SSCC(C(=O)O)N |
| glutamic acid | CCC(O)=O |
| glycine | C(C(=O)O)N |
| serine | C(C(C(=O)O)N)O |
| arginine | C(CC(C(=O)O)N)CN=C(N)N |
| histidine | C1=C(NC=N1)CC(C(=O)O)N |
| isoleucine | CCC(C)C(C(=O)O)N |
| leucine | CC(C)CC(C(=O)O)N |
| lysine | C(CCN)CC(C(=O)O)N |
| methionine | CSCCC(C(=O)O)N |
| phenylalanine | C1=CC=C(C=C1)CC(C(=O)O)N |
| proline | C1CC(NC1)C(=O)O |
| threonine | CC(C(C(=O)O)N)O |
| tryptophan | C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N |
| tyrosine | C1=CC(=CC=C1CC(C(=O)O)N)O |
| valine | CC(C)C(C(=O)O)N |
Cannabinoids
[edit]| Chemical Name | SMILES |
|---|---|
| cannabigerolic acid | CCCCCC1=CC(=C(C(=C1C(=O)O)O)C/C=C(C)/CCC=C(C)C)O |
| cannabigerolic acid monomethylether | CCCCCC1=CC(=C(C(=C1C(=O)O)O)C/C=C(C)/CCC=C(C)C)OC |
| cannabigerol | CCCCCC1=CC(=C(C(=C1)O)C/C=C(C)/CCC=C(C)C)O |
| cannabigerol monomethylether | CCCCCC1=CC(=C(C(=C1C(=O)O)O)C/C=C(C)/CCC=C(C)C)OC |
| cannabigerovarinic acid | CCCC1=CC(=C(C(=C1C(=O)O)O)CC=C(C)CCC=C(C)C)O |
| cannabigerovarin | CCCC1=CC(=C(C(=C1)O)C/C=C(C)/CCC=C(C)C)O |
| cannabichromenic acid | CCCCCC1=CC2=C(C=CC(O2)(C)CCC=C(C)C)C(=C1C(=O)O)O |
| cannabichromene | CCCCCC1=CC(=C2C=CC(OC2=C1)(C)CCC=C(C)C)O |
| cannabichromevarinic acid | CCCC1=CC(=C2C=CC(OC2=C1)(C)CCC=C(C)C)O |
| cannabichromevarin | CCCC1=CC(=C2C=CC(OC2=C1)(C)CCC=C(C)C)O |
| cannabidiolic acid | CCCCCC1=CC(=C(C(=C1C(=O)O)O)C2C=C(CCC2C(=C)C)C)O |
| cannabidiol | CCCCCC1=CC(=C(C(=C1)O)C2C=C(CCC2C(=C)C)C)O |
| cannabidiol monomethylether | CCCCCC1=CC(=C(C(=C1)OC)C2C=C(CCC2C(=C)C)C)O |
| cannabidiol c4 | CCCCC1=CC2=C(C=C1)C(OC3=CC(=CC(=C32)O)C)(C)C |
| cannabidivarinic acid | CCCC1=CC(=C(C(=C1C(=O)O)O)C2C=C(CCC2C(=C)C)C)O |
| cannabidivarin | CCCC1=CC(=C(C(=C1)O)C2C=C(CCC2C(=C)C)C)O |
| cannabidiorcol | CC1=CC(C(CC1)C(=C)C)C2=C(C=C(C=C2O)C)O |
| delta-9 tetrahgdrocannabinolic acid a | CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1C(=O)O)O |
| delta-9 tetrahgdrocannabinolic acid b | CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1C(=O)O)(C)C)C)O |
| delta-9 tetrahydrocannabinol | CCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O |
| detla-9 tetrahvdrocannabinolic acid c | CCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1C(=O)O)O |
| delta-9 tetrahydrocannabinol c4 | CCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O |
| delta-9 tetrahydrocannabivarinic acid | CCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1C(=O)O)O |
| delta-9 tetrahydrocannabivarin | CCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O |
| delta-9 tetrahydrocannabiorcolic acid | CC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1C(=O)O)O |
| detla-9 tetrahydrocannabiorcol | CC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O |
| detla-8 tetrahydrocannabinolic acid | CCCCCC1=CC2=C(C3CC(=CCC3C(O2)(C)C)C)C(=C1C(=O)O)O |
| delta-8 tetrahydrocannabinol | CCCCCC1=CC(=C2C3CC(=CCC3C(OC2=C1)(C)C)C)O |
| cannabicyclolic acid | CCCCCC1=CC2=C(C3C4C(C3(C)C)CCC4(O2)C)C(=C1C(=O)O)O |
| cannabicyclol | CCCCCC1=CC(=C2C3C4C(C3(C)C)CCC4(OC2=C1)C)O |
| cannabicyclovarin | CCCC1=CC(=C2C3C4C(C3(C)C)CCC4(OC2=C1)C)O |
| cannabielsoic acid a | CCCCCC1=CC2=C(C3C(CCC(C3O2)(C)O)C(=C)C)C(=C1C(=O)O)O |
| cannabielsoic acid b | CCCCCC1=CC(=C2C3C(CCC(C3OC2=C1C(=O)O)(C)O)C(=C)C)O |
| cannabielsoin | CCCCCC1=CC(=C2C3C(CCC(C3OC2=C1)(C)O)C(=C)C)O |
| cannabinolic acid a | CCCCCC1=CC2=C(C3=C(C=CC(=C3)C)C(O2)(C)C)C(=C1C(=O)O)O |
| cannabinol | CCCCCC1=CC(=C2C(=C1)OC(C3=C2C=C(C=C3)C)(C)C)O |
| cannabinol methylether | CCCCCC1=CC2=C(C(=C1)OC)C3=C(C=CC(=C3)C)C(O2)(C)C |
| cannabinol c4 | CCCCC1=CC2=C(C=C1)C(OC3=CC(=CC(=C32)O)C)(C)C |
| cannabivarin | CCCC1=CC(=C2C(=C1)OC(C3=C2C=C(C=C3)C)(C)C)O |
| cannabiorcol | CC1=CC2=C(C=C1)C(OC3=CC(=CC(=C32)O)C)(C) |
| cannabinodiol | CCCCCC1=CC(=C(C(=C1)O)C2=C(C=CC(=C2)C)C(=C)C)O |
| cannabinodivarin | CCCC1=CC(=C(C(=C1)O)C2=C(C=CC(=C2)C)C(=C)C)O |
| cannabitriol | CCCCCC1=CC(=C2C(=C1)OC(C3=C2C(C(CC3)(C)O)O)(C)C)O |
| 9,10-dihydroxy-delta-6a,10a-tetrahydrocannabinol | CCCCCC1=CC(O)=C2C(OC(C)(C)C3=C2C(O)C(C)(O)CC3)=C1 |
| 10-ethoxy-9-hydroxy-delta-6a,10a-tetrahydrocannabinol | CCCCCC1=CC(O)=C2C(OC(C)(C)C3=C2C(OCC)C(C)(O)CC3)=C1 |
| 8,9-dihydroxy-delta-tetrahydrocannabinol | CCCCCC1=CC(O)=C2C(OC(C)(C)C3=C2CC(C)(O)C(O)C3)=C1 |
| cannabidiolic acid tetrahydrocannabitriol ester | CCCCCC1=CC(=C2C(=C1)OC(C3=C2C(C(C(C3)OC(=O)C4=C(C(=C(C=C4CCCCC)O)C5C=C(CCC5C(=C)C)C)O)C)O)(C)C)O |
| dehydrocannabifuran | CCCCCC1=CC(=C2C(=C1)OC3=C(C=CC(=C23)C(=C)C)C)O |
| cannabifuran | CCCCCC1=CC(=C2C(=C1)OC3=C(C=CC(=C23)C(C)C)C)O |
| cannabichromanon | CCCCCC1=CC(=C2C(=C1)OC(C(C2=O)CCC(=O)C)(C)C)O |
| cannabicitran | CCCCCC1=CC2=C3C4CC(CCC4C(O2)(C)C)(OC3=C1)C |
| 10-oxo-delta-6a,10a-tetrahydrocannabinol | CCCCCC1=CC(O)=C2C(OC(C)(C)C3=C2C(=O)C(C)CC3)=C1 |
| delta-9 6a,10a-tetrahydrocannabinol | CCCCCC1=CC(O)=C2C(OC(C)(C)C3=C2CC(C)(O)C(O)C3)=C1 |
| 3,4,5,6-tetrahydro-7-hydroxy-alpha,alpha-2-trimethyl-9-n-propyl-2,6-methano-2H-1-benzoxocin-5-methanol | CCCC1=CC(=C2C3CC(CCC3C(C)(C)O)(OC2=C1)C)O |
| 6a,9,10,10a-9,10-dihydroxyhexahydrocannabinol | CCCCCC1=CC(=C2C3C(CCC(C3O)(C)O)C(OC2=C1)(C)C)O |
| 6a,7,10a-trihydroxy-delta-9 tetrahydrocannabinol | CCCCCC1=CC(=C2C3(O)C=C(CC(O)C3(O)C(OC2=C1)(C)C)C)O |
Esters and Lactones
[edit]| Chemical Name | SMILES |
|---|---|
| benzyl acetate | CC(=O)OCc1ccccc1 |
| para ethyl benzyl acetate | CCC1=CC=C(C=C1)COC(=O)C |
| 3-hexenyl caproate | CCCCCC(=O)OCCC=CCC |
| hexyl acetate | CCCCCCOC(C)=O |
| hexyl butyrate | CCCCCCOC(=O)CCC |
| hexyl isobutyrate | CCCCCCOC(=O)C(C)C |
| methyl acetate | COC(C)=O |
| methyl linoleate | CCCCC/C=CCC=C/CCCCCCCC(=O)OC |
| methyl palmitate | CCCCCCCCCCCCCCCC(=O)OC |
| methyl salicylate | COC(=O)c1ccccc1O |
| octyl caproate | CCCCCCCCOC(=O)CCCCC |
Fatty Acids
[edit]| Chemical Name | SMILES |
|---|---|
| arachidic acid | CCCCCCCCCCCCCCCCCCCC(O)=O |
| behenic acid | CCCCCCCCCCCCCCCCCCCCCC(O)=O |
| eicosadienic acid | CCCCCCCCCCCCCCCC=CC=CC(O)=O |
| eicosemic acid | O=C(O)CCCCCCCC=C/CCCCCCCCCC |
| linoleic | CCCCC/C=C/C/C=C/CCCCCCCC(O)=O |
| linolenic acid | CC/C=C/C/C=C/C/C=C/CCCCCCCC(O)=O |
| myristic acid | CCCCCCCCCCCCCC(O)=O |
| oleic acid | CCCCCCCCC=C/CCCCCCCC(O)=O |
| palmitic acid | CCCCCCCCCCCCCCCC(O)=O |
| palmitoleic acid | CCCCCCC=C/CCCCCCCC(O)=O |
| sativic acid | CCCCCC(O)C(O)CC(O)C(O)CCCCCCCC(O)=O |
| stearic acid | CCCCCCCCCCCCCCCCCC(O)=O |
Flavanoid Glycosides
[edit]| Chemical Name | SMILES |
|---|---|
| apigenin-7-O-para coumarylglucoside | OC1C(COC(=O)C=CC2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C1 |
| cosmosioside | OCC1OC(Oc2cc(O)c3C(=O)C=C(Oc3c2)c4ccc(O)cc4)C(O)C(O)C1O |
| apigenin-O-glycoside | C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O |
| isovitesin-7-O-rhamnoglucoside | CC1C(C(C(C(O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O |
| kaempferol-O-glycoside | C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O |
| luteolin-O-glycoside | C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)CO)O)O)O |
| orientin | OCC1OC(C(O)C(O)C1O)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccc(O)c(O)c4 |
| orientin-O-glucoside | C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O)O |
| orientin-7-O-rhamnoglucoside | CC1C(C(C(C(O1)OC2=C(C3=C(C(=C2)O)C(=O)C=C(O3)C4=CC(=C(C=C4)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O |
| quercetin-O-glucoside | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O |
| vitexin-7-O-g"-glucoside | C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC4C(C(C(C(O4)CO)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O |
| vitexin-O-glucoside | C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O |
| vitexin-O-rhamnoglucoside | CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O |
| 2"-O-glucopyranosylvitexin | C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O |
Hydrocarbons
[edit]| Chemical Name | SMILES |
|---|---|
| n-nonane | CCCCCCCCC |
| n-decane | CCCCCCCCCC |
| n-undecane | CCCCCCCCCCC |
| n-dodecane | CCCCCCCCCCCC |
| n-tridecane | CCCCCCCCCCCCC |
| d-tetradecane | CCCCCCCCCCCCCC |
| 3,6-dimethyl-tridecane | CCCCC(C)CCC(C)CC |
| n-pentadecane | CCCCCCCCCCCCCCC |
| 2,6-dimethyl tetradecane | CCCCCCCCC(C)CCCC(C)C |
| n-hexadecane | CCCCCCCCCCCCCCCC |
| n-heptadecane | CCCCCCCCCCCCCCCCC |
| 2,6-dimethyl hexadecane | CCCCCCCCCCCC(C)CCC(C)C |
| n-octadecane | CCCCCCCCCCCCCCCCCC |
| 3,6-dimethyl heptadecane | CCCCCCCCCCCC(C)CC(C)CC |
| 3,7-dimethyl heptadecane | CCCCCCCCCCC(C)CCC(C)CC |
| n-nonadecane | CCCCCCCCCCCCCCCCCCC |
| 3,6-dimethyl octadecane | CCC(C)CCC(C)CC |
| 3,7-dimethyl octadecane | CC(C)CCCC(C)CC |
| n-eicosane | CCCCCCCCCCCCCCCCCCCC |
| n-heneicosane | CCCCCCCCCCCCCCCCCCCCC |
| 3-methyl tricosane | CCCCCCCCCCCCCCCCCCCCC(C)CC |
| n-tetracosane | CCCCCCCCCCCCCCCCCCCCCCCC |
| 2-methyl tetracosane | CCCCCCCCCCCCCCCCCCCCCCC(C)C |
| n-pentacosane | CCCCCCCCCCCCCCCCCCCCCCCCC |
| n-hexacosane | CCCCCCCCCCCCCCCCCCCCCCCCCC |
| 3-methyl-pentacosane | CCCCCCCCCCCCCCCCCCCCCCC(C)CC |
| 2-methyl hexacosane | CCCCCCCCCCCCCCCCCCCCCCCCC(C)C |
| n-heptacosane | CCCCCCCCCCCCCCCCCCCCCCCCCCC |
| 3-methyl heptacosane | CCCCCCCCCCCCCCCCCCCCCCCCC(C)CC |
| n-octacosane | CCCCCCCCCCCCCCCCCCCCCCCCCCCC |
| 2-methyl octacosane | CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C |
| 9-methyl octacosane | CCCCCCCCCCCCCCCCCCCC(C)CCCCCCCC |
| n-nonacosane | CCCCCCCCCCCCCCCCCCCCCCCCCCCCC |
| 3-methyl triacontane | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)CC |
| n-triacotane | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC |
| 2-methyl hentriacontane | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C |
| n-hentriacontane | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC |
| 3-methyl hentriacontane | CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)CC |
| n-dotriacontane | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC |
| 2-methyl dotriacontane | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C |
| n-tritriacontane | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC |
| tetra-triacontane | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC |
| pentatriacontane | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC |
| hexatriacontane | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC |
| heptatriacontane | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC |
| octatriacontane | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC |
| nonatriacontane | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC |
Ketones
[edit]| Chemical Name | SMILES |
|---|---|
| acetone | CC(C)=O |
| heptanone-2 | CCCCCC(=O)C |
| 2-methyl-2heptene-6-one | CC(C)=CCCC(C)=O |
| decanone-2 | CCCCCCCCC(=O)C |
| undecanone-2 | CCCCCCCCCC(=O)C |
| dodecanone-2 | CCCCCCCCCCC(=O)C |
| pentadecanone-2 | CCCCCCCCCCCCCC(=O)C |
| octanone-3 | CCCCCC(=O)CC |
| 2,2,6-trimethyl cyclohexanone | CC1CCCC(C)(C)C1=O |
| 2,2,6-trimethyl-5-cyclohexenone | CC1=CCCC(C)(C)C1=O |
| 3-decene-5-one | CCCCCC(=O)C=CCC |
| 6,10-dimethyl undecanone-2 | CC(C)CCCC(C)CCCC(=O)C |
| 6,10,14-trimethyl pentadecanone-2 | CC(C)CCCC(C)CCCC(C)CCCC(=O)C |
Nitrogenous Compounds
[edit]| Chemical Name | SMILES |
|---|---|
| choline | C[N+](C)(C)CCO |
| trigonelline | C[N+]1=CC=CC(=C1)C(=O)[O-] |
| muscarine | CC1C(CC(O1)C[N+](C)(C)C)O |
| l-plus isoleucine betaine | C[N+](C)(C)CC(=O)[O-] |
| neurine | C[N+](C)(C)C=C.[OH-] |
| piperidine | C1CCNCC1 |
| hordenine | CN(C)CCC1=CC=C(C=C1)O |
| ammonia | N |
| methylamine | CN |
| ethylamine | CCN |
| n-propylamine | CCCN |
| n-butylamine | CCCCN |
| iso-butylamine | CC(C)CN |
| secbutylamine | CCC(C)N |
| dimethylamine | CNC |
| pyrrolidine | C1CCNC1 |
| cannabisativine | CCCCCC(C(C1C=CCC2N1CCCNCCCCNC(=O)C2)O)O |
| anhydrocannabisativine | CC1(C(C(O)C2CCCC2)O)C=CCC(C3)N1CCCNCCCCNC3=O |
Non Cannabinoid Phenols
[edit]| Chemical Name | SMILES |
|---|---|
| acetylcannabispirol | COc1cc2CCC3(CCC(CC3)OC(=O)C)c2c(O)c1 |
| cannabispiradienone | COC1=CC2=C(C(=C1)O)C3(CC2)C=CC(=O)C=C3 |
| beta cannabispiranol | COC1=CC2=C(C(=C1)O)C3(CCC(CC3)O)CC2 |
| cannabispirenone | COC1=CC2=C(C(=C1)O)C3(CCC(=O)C=C3)CC2 |
| cannabispirenone-isomer | COC1=CC2=C(C(=C1)O)C3(CCC(=O)C=C3)CC2 |
| cannabispirone | COC1=CC2=C(C(=C1)O)C3(CCC(=O)CC3)CC2 |
| 3-[2-(4-hydroxyphenyl)ethyl]-5-methoxyphenol | COc1cc(O)cc(CCc2ccc(O)cc2)c1 |
| 3-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-5-methoxyphenol | COc1cc(O)cc(CCc2ccc(OC)c(O)c2)c1 |
| 3-[2-(3-isoprenyl-4-hydroxy-5-methoxy-phenyl)ethyl]-5-methoxyphenol | COc1cc(O)cc(CCc2cc(OC)c(O)c(C=CC(C)=C)c2)c1 |
| canniprene | CC(=CCC1=C(C=CC(=C1O)OC)CCC2=CC(=CC(=C2)OC)O)C |
| eugenol | COc1cc(CC=C)ccc1O |
| isoeugenol | COc1cc(C=CC)ccc1O |
| anethol | COc1ccc(C=CC)cc1 |
| methyleugenol | COc1ccc(CC=C)cc1OC |
Phytocannabinoids
[edit]| Chemical Name | SMILES |
|---|---|
| cannabinerol | CCCCCC1=CC(=C(C(=C1)O)C/C=C(/C)CCC=C(C)C)O |
| cannabinerolic acid | CCCCCC1=CC(=C(C(=C1C(=O)O)O)C/C=C(/C)CCC=C(C)C)O |
| carmagerol | CCCCCC1=CC(=C(C(=C1)O)C/C=C(C)/CCC(C(C)(C)O)O)O |
| rac-6-epoxycannabigerol | CCCCCC1=CC(=C(C(=C1)O)CC(O2)C2(CCC=C(C)/C)C)O |
| rac-6-epoxycannabigerolic acid | CCCCCC1=CC(=C(C(=C1C(=O)O)O)CC(O2)C2(CCC=C(C)/C)C)O |
| rac-6-epoxycannabinerol | CCCCCC1=CC(=C(C(=C1)O)CC(O2)C2(CC/C=C(C)C)C)O |
| rac-6-epoxycannabinerolic acid | CCCCCC1=CC(=C(C(=C1C(=O)O)O)CC(O2)C2(CC/C=C(C)C)C)O |
| gamma-eudesmyl cannabigerolate | CCCCCC1=CC(=C(C(=C1C(=O)OC(C)(C)C2CC3=C(C)CCCC3(C)CC2)O)C/C=C(C)/CCC=C(C)C)O |
| gamma-cadinyl cannabigerolate | CCCCCC1=CC(=C(C(=C1C(=O)OC2(C)CC(C(C)C)C3C=C(C)CCC3C2)O)C/C=C(C)/CCC=C(C)C)O |
| sesquicannabigerol | CCCCCC1=CC(=C(C(=C1)O)C/C=C(C)/CC/C=C(C)/CCC=C(C)C)O |
| deprenyl O-methyl cannabigerolic acid_amorfrutin 2 | CCCCCC1=CC(=C(C(=C1C(=O)O)O)CC=C(C)C)OC |
| 5-acetyl-4-hydroxycannabigerol | CCCCCC1=CC(=C(C(=C1O)OC(C)=O)C/C=C(C)/CCC=C(C)C)O |
| acetylcannabigeroquinol | CCCCCC1=CC(C(=C(C1=O)OC(C)=O)C/C=C(C)/CCC=C(C)C)=O |
| cannabigeroquinone | CCCCCC1=CC(C(=C(C1=O))C/C=C(C)/CCC=C(C)C)=O |
| abnormal cannabigerol | CCCCCC1=C(C/C=C(C)/CCC=C(C)C)C(=CC(=C1)O)O |
| acetyl abnormal hydrocannabigeroquinol | CCCCCC1=C(C/C=C(C)/CCC=C(C)C)C(=CC(=C1OC(C)=O)O)O |
| abnormal cannabigeroquinol | CCCCCC1=C(C/C=C(C)/CCC=C(C)C)C(C=C(C1=O)O)=O |
| 2-hydroxy-1,2-dihydrocannabichromene_cyclo-CBG | CCCCCC1=CC(=C2CC(O)C(C)(CCC=C(C)C)OC2=C1)O |
| cannabichromenic acid | CCCCCC1=C(C(O)=O)C(=C2C=CC(OC2=C1)(C)CCC=C(C)C)O |
| cannabiorcichromene | CC1=CC(=C2C=CC(OC2=C1)(C)CCC=C(C)C)O |
| cannabiorcichromenic acid | CC1=C(C(O)=O)C(=C2C=CC(OC2=C1)(C)CCC=C(C)C)O |
| chlorcannabiorcichromenic acid | CC1=C(C(O)=O)C(=C2C=CC(OC2=C1Cl)(C)CCC=C(C)CC)O |
| 4-acetoxycannabichromene | CCCCCC1=CC(=C2C=CC(OC2=C1OC(C)=O)(C)CCC=C(C)C)O |
| anthopogochromenic acid | O=C(O)C1=C(C=C2C=CC(OC2=C1C)(C)CCC=C(C)C)O |
| confluentin | CC1=CC(=C2C=CC(OC2=C1)(C)CC/C=C(C)/CCC=C(C)C)O |
| daurichromenic acid | CC1=C(C(O)=O)C(=C2C=CC(OC2=C1)(C)CC/C=C(C)/CCC=C(C)C)O |
| 8-hydroxyisocannabichromene | CCCCCC1=CC(=C2C=CC(OC2=C1)(C)CCC(O)C(=C)C)O |
| o-methylcannabidiol | CCCCCC1=CC(=C(C(=C1)O)C2C=C(CCC2C(=C)C)C)OC |
| o-propylcannabidiol | CCCCCC1=CC(=C(C(=C1)O)C2C=C(CCC2C(=C)C)C)OCCC |
| o-pentylcannabidiol | CCCCCC1=CC(=C(C(=C1)O)C2C=C(CCC2C(=C)C)C)OCCCCC |
| ferruginene C | CC1=CC(C(CC1)C(=C)CCC(C(=C)C)O)C2=C(C=C(C=C2O)C)O |
| cannabioxepane | CCCCCC1=CC2=C3C(=C1)OCC(=C)C4=C3C(=C(C=C4)C)O2 |
| 10-hydroxy delta-8-tetrahydrocannabinol | CCCCCC1=CC(=C2C3C(O)C(=CCC3C(OC2=C1)(C)C)C)O |
| 11-acetoxy delta-8-tetrahydrocannabinolic acid | CCCCCC1=CC2=C(C3CC(=CCC3C(O2)(C)C)COC(C)=O)C(=C1C(=O)O)O |
| 8-hydroxy delta-9-tetrahydrocannabinol | CCCCCC1=CC(=C2C3C=C(C(O)CC3C(OC2=C1)(C)C)C)O |
| 8-oxo delta-9-tetrahydrocannabinol | CCCCCC1=CC(=C2C3C=C(C(=O)CC3C(OC2=C1)(C)C)C)O |
| o-propyl delta-9-tetrahydrocannabinol | CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)OCCC |
| o-pentyl delta-9-tetrahydrocannabinol | CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)OCCCCC |
| 2-formyl delta-9-tetrahydrocannabinol | CCCCCC1=C(C=O)C(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O |
| fenchyl delta-9-tetrahydrocannabinolate | CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1C(=O)OC4C(C5CCC4(C5)C)(C)C)O |
| bornyl delta-9-tetrahydrocannabinolate | CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1C(=O)OC4CC5CCC4(C5(C)C)C)O |
| alpha-terpinyl delta-9-tetrahydrocannabinolate | CCCCCC1=C(C(OC(C)(C)C2CC=C(C)CC2)=O)C(=C3C4C=C(CCC4C(OC3=C1)(C)C)C)O |
| 4-terpinyl delta-9-tetrahydrocannabinolate | CCCCCC1=C(C(OC(C)C2(C)CC=C(C)CC2)=O)C(=C3C4C=C(CCC4C(OC3=C1)(C)C)C)O |
| gamma-eudesmyl delta-9-tetrahydrocannabinolate | CCCCCC1=C(C(OC(C)(C)C2CC3=C(C)CCCC3(C)CC2)=O)C(=C4C5C=C(CCC5C(OC4=C1)(C)C)C)O |
| alpha-cadinyl delta-9-tetrahydrocannabinolate | CCCCCC1=C(C(OC2(C)CC(C(C)C)C3C=C(C)CCC3C2)=O)C(=C4C5C=C(CCC5C(OC4=C1)(C)C)C)O |
| tetrahydrocannabinol epoxide | CCCCCC1=CC(=C2C3C(O4)C4(C)CCC3C(OC2=C1)(C)(C))O |
| hexahydrocannabinol | CCCCCC1=CC(=C2C3CC(CCC3C(OC2=C1)(C)C)C)O |
| hydroxy-delta-9,11-tetrahydrocannabinol | CCCCCC1=CC(=C2C3C(O)C(CCC3C(OC2=C1)(C)C)=C)O |
| methylen-bis-delta-9-tetrahydrocannabinol_cannabisol | CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1CC4=C(C5=C(C=C4CCCCC)OC(C6C5C=C(CC6)C)(C)C)O)O |
| cannabiorcicitran | CC1=CC2=C3C4CC(CCC4C(O2)(C)C)(OC3=C1)C |
| bis-nor-cannabitriol | CCCC1=CC(=C2C(=C1)OC(C3=C2C(C(CC3)(O)C)O)(C)C)O |
| 10-o-ethyl-bis-nor-cannabitriol | CCCC1=CC(=C2C(=C1)OC(C3=C2C(C(CC3)(O)C)OCC)(C)C)O |
| isocannabitriol | CCCCCC1=CC(=C2C(=C1)OC(C3=C2C(C(C(O)C3)(O)C))(C)C)O |
| 10-o-ethyl-cannabitriol | CCCCCC1=CC(=C2C(=C1)OC(C3=C2C(C(CC3)(O)C)OCC)(C)C)O |
| 9,10-anhydrocannabitriol | CCCCCC1=CC(=C2C(=C1)OC(C3=C2C4O(C4(CC3)C))(C)C)O |
| 7,8-dehydro-10-o-ethylcannabitriol | CCCCCC1=CC(=C2C(=C1)OC(C3=C2C(C(C=C3)(O)C)OCC)(C)C)O |
| delta-7-isotetrahydrocannabivarin | CCCC1=CC(=C2C3CC(CCC3C(=C)C)(OC2=C1)C)O |
| delta-7-isotetrahydrocannabinol | CCCCCC1=CC(=C2C3CC(CCC3C(=C)C)(OC2=C1)C)O |
| cannabiglendol | CCCC1=CC(=C2C3CC(CCC3C(C)(C)O)(OC2=C1)C)O |
| bis-nor-cannabielsoin | CCCC1=CC(=C2C3C(CCC(C3OC2=C1)(C)O)C(=C)C)O |
| bis-nor-cannabielsoic acid B | CCCC1=CC(=C2C3C(CCC(C3OC2=C1C(=O)O)(C)O)C(=C)C)O |
| ferruginene A | CC1=CC(=C2C3C(CCC(C3OC2=C1)(C)O)C(=C)CCC(C(=C)C)O)O |
| ferruginene B | CC1=CC(=C2C3C(CCC(C3OC2=C1)(C)O)C(=C)CC=CC(C)(C)O)O |
| cannabiorcicyclol | CC1=CC(=C2C3C4C(C3(C)C)CCC4(OC2=C1)C)O |
| cannabiorcicyclolic acid | CC1=CC2=C(C3C4C(C3(C)C)CCC4(O2)C)C(=C1C(=O)O)O |
| anthopogocyclolic acid | OC1=CC(=C2C3C4C(C3(C)C)CCC4(OC2=C1)C)C |
| rhododaurichromanic acid A | OC1=C(C(O)=O)C(=C2C3C4C(C3(CC=C(C)C)C)CCC4(OC2=C1)C)C |
| nor-cannabivarin | CCC1=CC(=C2C(=C1)OC(C3=C2C=C(C=C3)C)(C)C)O |
| o-methylcannabinol | CCCCCC1=CC(=C2C(=C1)OC(C3=C2C=C(C=C3)C)(C)C)OC |
| o-propylcannabinol | CCCCCC1=CC(=C2C(=C1)OC(C3=C2C=C(C=C3)C)(C)C)OCCC |
| o-pentylcannabinol | CCCCCC1=CC(=C2C(=C1)OC(C3=C2C=C(C=C3)C)(C)C)OCCCCC |
| 7-hydroxycannabinol | CCCCCC1=CC(=C2C(=C1)OC(C3=C2C=C(C=C3(O))C)(C)C)O |
| 8-hydroxycannabinol | CCCCCC1=CC(=C2C(=C1)OC(C3=C2C=C(C(O)=C3)C)(C)C)O |
| 8-hydroxycannabinolic acid | CCCCCC1=C(C(O)=O)C(=C2C(=C1)OC(C3=C2C=C(C(O)=C3)C)(C)C)O |
| 7,8-dihydrocannabinol | CCCCCC1=CC(=C2C(=C1)OC(C3=C2C=C(CC3)C)(C)C)O |
| 4-terpenylcannabinolate | CCCCCC1=CC2=C(C3=C(C=CC(=C3)C)C(O2)(C)C)C(=C1C(=O)OC4(CCC(=CC4)C)C(C)C)O |
| cannabichromanone | CCCCCC1=CC(=C2C(=C1)OC(C(C2=O)CCC(=O)C)(C)C)O |
| bis-nor-cannabichromanone | CCCC1=CC(=C2C(=C1)OC(C(C2=O)CCC(=O)C)(C)C)O |
| cannabichromanone B | CCCCCC1=CC(=C2C(=C1)OC(C(C2=O)C(O)CC(=O)C)(C)C)O |
| cannabichromanone C | CCCCCC1=CC(=C2C(=C1)OC(C(C2=O)CC(=O)C(=O)C)(C)C)O |
| cannabicoumaronone | CCCCCC1=CC2=C3C(=C1)OC(C(C3=CO2)CCC(=O)C)(C)C |
| cannabicoumarononic acid | CCCCCC1=C(C(O)=O)C2=C3C(=C1)OC(C(C3=CO2)CCC(=O)C)(C)C |
| cannabimovone | CCCCCC1=CC(=C(C(=C1)O)C2C(CC(C2O)C(=O)C)C(=C)C)O |
| anhydrocannabimovone | CCCCCC1=CC(=C2C(=C1)OC3C2C(CC3C(=O)C)C(=C)C)O |
| amorfrutin 1_amorfrutin A | CC(=CCC1=C(C=C(C(=C1O)C(=O)O)CCC2=CC=CC=C2)OC)C |
| demethyldecarboxyamorfrutin A | CC(=CCC1=C(C=C(C=C1O)CCC2=CC=CC=C2)O)C |
| demethylamorfrutin A | CC(=CCC1=C(C(C(O)=O)=C(C=C1O)CCC2=CC=CC=C2)O)C |
| decarboxyamorfrutin A | CC(=CCC1=C(C=C(C=C1OC)CCC2=CC=CC=C2)O)C |
| amorfrutin 4_amorfrutin C | CC(=CCC1=C(C(=C(C(=C1OC)CC=C(C)C)O)C(=O)OC)CCC2=CC=CC=C2)C |
| heli-cannabigerol | CC(=CCC/C(=CCC1=C(C=C(C=C1O)CCC2=CC=CC=C2)O)C)C |
| hydroxy-heli-cannabigerol | CC(=CCC/C(=CCC1=C(C=C(C=C1O)CCC2=CC=C(O)C=C2)O)C)C |
| amorfrutin B | CC(=CCC/C(=C/CC1=C(C=C(C(=C1O)C(=O)O)CCC2=CC=CC=C2)OC)/C)C |
| demethylamorfrutin B | CC(=CCC/C(=CCC1=C(C(C(O)=O)=C(C=C1O)CCC2=CC=CC=C2)O)C)C |
| decarboxyamorfrutin B | CC(=CCC/C(=CCC1=C(C=C(C=C1OC)CCC2=CC=CC=C2)O)C)C |
| chiricanin A | CC(=CCC1=C(C=C(C=C1O)C=CC2=CC=CC=C2)O)C |
| arachidin-2 | CC(=CCC1=C(C=C(C=C1O)C=CC2=CC=C(C=C2)O)O)C |
| glepidotin C | CC(=C)C(CC1=C(C=C(C=C1O)CCC2=CC=CC=C2)O)O |
| amorfrutin 3 | CC(=C)C(CC1=C(C=C(C(=C1O)C(=O)O)CCC2=CC=CC=C2)OC)O |
| arachidin-3 | CC(C)/C=C/C1=C(C=C(C=C1O)/C=C/C2=CC=C(C=C2)O)O |
| arachidin-1 | CC(C)/C=C/C1=C(C=C(C=C1O)/C=C/C2=CC(=C(C=C2)O)O)O |
| arachidin-4 | CC(C)(CCC1=C(C=C(C=C1O)/C=C/C2=CC=C(C=C2)O)O)O |
| amorfrutin D | CC(=C(CC/C(=C/CC1=C(C=C(C(=C1O)C(=O)O)CCC2=CC=CC=C2)OC)/C)O)C |
| machaeridol A | CC1CCC(C(C1)C2=C(C=C(C=C2O)/C=C/C3=CC=CC=C3)O)C(=C)C |
| machaeridol B | CC1CCC(C(C1)C2=C(C=C(C=C2O)/C=C/C3=CC=CC=C3O)O)C(=C)C |
| machaeridol C | CC1CCC(C(C1)C2=C(C=C(C=C2O)C3=CC4=CC=CC=C4O3)O)C(=C)C |
| machaeriol A | CC1CCC2C(C1)C3=C(C=C(C=C3OC2(C)C)/C=C/C4=CC=CC=C4)O |
| machaeriol B | CC1CCC2C(C1)C3=C(C=C(C=C3OC2(C)C)C4=CC5=CC=CC=C5O4)O |
| machaeriol C | CC1CCC2C(C1)C3=C(C=C(C=C3OC2(C)C)/C=C/C4=CC=CC=C4O)O |
| machaeriol D | CC1CC2C(CC1O)C(OC3=CC(=CC(=C23)O)C4=CC5=CC=CC=C5O4)(C)C |
| tetrahydrocannabiphorol | CCCCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O |
| cannabidiphorol | CCCCCCCC1=CC(=C(C(=C1)O)C2C=C(CCC2C(=C)C)C)O |
Pigments
[edit]| Chemical Name | SMILES |
|---|---|
| carotene | CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C |
| zanthophylls | CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)O)C)C)C |
Proteins, Glycoproteins, Enzymes
[edit]| Chemical Name | SMILES |
|---|---|
| edestin | 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|
| zeatin | CC(=CCNC1=NC=NC2=C1NC=N2)CO |
| zeatin nucleoside | CC(=CCNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O)CO |
| glucosidase | 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|
| polyphenol oxidase | 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|
| peroxidase | NC(CCSC)C(NC(CC1=CNC=N1)C(NC(CC1=CC=CC=C1)C(NC(CO)C(NC(CO)C(NC(CO)C(NC(CO)C(NC(C(C)([H])O)C(NC(CC(C)C)C(NC(CC1=CC=CC=C1)C(NC(C(C)([H])O)C(NC(CS)C(NC(C(CC)([H])C)C(NC(C(C)([H])O)C(NC(CC(C)C)C(NC(C(CC)([H])C)C(NC(C2CCCN2)C(NC(CC(C)C)C(NC(C(C)C)C(NC(CS)C(NC(CC(C)C)C(NC(C(CC)([H])C)C(NC(CC(C)C)C(NC(CC1=CNC=N1)C(NC(C)C(NC(CO)C(NC(CC(C)C)C(NC(CO)C(NC(CC(O)=O)C(NC(C)C(NC(CCC(N)=O)C(NC(CC(C)C)C(NC(C(C)([H])O)C(NC(C2CCCN2)C(NC(C(C)([H])O)C(NC(CC1=CC=CC=C1)C(NC(CC1=CC=C(O)C=C1)C(NC(CC(O)=O)C(NC(CC(N)=O)C(NC(CO)C(NC(CS)C(NC(C2CCCN2)C(NC(CC(N)=O)C(NC(C(C)C)C(NC(CO)C(NC(CC(N)=O)C(NC(C(CC)([H])C)C(NC(C(C)C)C(NC(CCCCNC(N)=N)C(NC(CC(O)=O)C(NC(C(C)([H])O)C(NC(C(CC)([H])C)C(NC(C(C)C)C(NC(CC(N)=O)C(NC(CCC(O)=O)C(NC(CC(C)C)C(NC(CCCCNC(N)=N)C(NC(CO)C(NC(CC(O)=O)C(NC(C2CCCN2)C(NC(CCCCNC(N)=N)C(NC(C(CC)([H])C)C(NC(C)C(NC(C)C(NC(CO)C(NC(C(CC)([H])C)C(NC(CC(C)C)C(NC(CCCCNC(N)=N)C(NC(CC(C)C)C(NC(CC1=CNC=N1)C(NC(CC1=CC=CC=C1)C(NC(CC1=CNC=N1)C(NC(CC(O)=O)C(NC(CS)C(NC(CC1=CC=CC=C1)C(NC(C(C)C)C(NC(CC(N)=O)C(NC([H])C(NC(CS)C(NC(CC(O)=O)C(NC(C)C(NC(CO)C(NC(C(CC)([H])C)C(NC(CC(C)C)C(NC(CC(C)C)C(NC(CC(O)=O)C(NC(CC(N)=O)C(NC(C(C)([H])O)C(NC(C(C)([H])O)C(NC(CO)C(NC(CC1=CC=CC=C1)C(NC(CCCCNC(N)=N)C(NC(C(C)([H])O)C(NC(CCC(O)=O)C(NC(CCCCN)C(NC(CC(O)=O)C(NC(C)C(NC(CC1=CC=CC=C1)C(NC([H])C(NC(CC(N)=O)C(NC(C)C(NC(CC(N)=O)C(NC(CO)C(NC(C)C(NC(CCCCNC(N)=N)C(NC([H])C(NC(CC1=CC=CC=C1)C(NC(C2CCCN2)C(NC(C(C)C)C(NC(C(CC)([H])C)C(NC(CC(O)=O)C(NC(CCCCNC(N)=N)C(NC(CCSC)C(NC(CCCCN)C(NC(C)C(NC(C)C(NC(C(C)C)C(NC(CCC(O)=O)C(NC(CO)C(NC(C)C(NC(CS)C(NC(C2CCCN2)C(NC(CCCCNC(N)=N)C(NC(C(C)([H])O)C(NC(C(C)C)C(NC(CO)C(NC(CS)C(NC(C)C(NC(CC(O)=O)C(NC(CC(C)C)C(NC(CC(C)C)C(NC(C(C)([H])O)C(NC(C(CC)([H])C)C(NC(C)C(NC(C)C(NC(CCC(N)=O)C(NC(CCC(N)=O)C(NC(CO)C(NC(C(C)C)C(NC(C(C)([H])O)C(NC(CC(C)C)C(NC(C)C(NC([H])C(NC([H])C(NC(C2CCCN2)C(NC(CO)C(NC(CCC1=CNC2=C1C=CC=C2)C(NC(CCCCNC(N)=N)C(NC(C(C)C)C(NC(C2CCCN2)C(NC(CC(C)C)C(NC([H])C(NC(CCCCNC(N)=N)C(NC(CCCCNC(N)=N)C(NC(CC(O)=O)C(NC(CO)C(NC(CC(C)C)C(NC(CCC(N)=O)C(NC(C)C(NC(CC1=CC=CC=C1)C(NC(CC(C)C)C(NC(CC(O)=O)C(NC(CC(C)C)C(NC(C)C(NC(CC(N)=O)C(NC(C)C(NC(CC(N)=O)C(NC(CC(C)C)C(NC(C2CCCN2)C(NC(C)C(NC(C2CCCN2)C(NC(CC1=CC=CC=C1)C(NC(CC1=CC=CC=C1)C(NC(C(C)([H])O)C(NC(CC(C)C)C(NC(C2CCCN2)C(NC(CCC(N)=O)C(NC(CC(C)C)C(NC(CCCCN)C(NC(CC(O)=O)C(NC(CO)C(NC(CC1=CC=CC=C1)C(NC(CCCCNC(N)=N)C(NC(CC(N)=O)C(NC(C(C)C)C(NC([H])C(NC(CC(C)C)C(NC(CC(N)=O)C(NC(CCCCNC(N)=N)C(NC(CO)C(NC(CO)C(NC(CC(O)=O)C(NC(CC(C)C)C(NC(C(C)C)C(NC(C)C(NC(CC(C)C)C(NC(CO)C(NC([H])C(NC([H])C(NC(CC1=CNC=N1)C(NC(C(C)([H])O)C(NC(CC1=CC=CC=C1)C(NC([H])C(NC(CCCCN)C(NC(CC(N)=O)C(NC(CCC(N)=O)C(NC(CS)C(NC(CCCCNC(N)=N)C(NC(CC1=CC=CC=C1)C(NC(C(CC)([H])C)C(NC(CCSC)C(NC(CC(O)=O)C(NC(CCCCNC(N)=N)C(NC(CC(C)C)C(NC(CC1=CC=C(O)C=C1)C(NC(CC(N)=O)C(NC(CC1=CC=CC=C1)C(NC(CO)C(NC(CC(N)=O)C(NC(C(C)([H])O)C(NC([H])C(NC(CC(C)C)C(NC(C2CCCN2)C(NC(CC(O)=O)C(NC(C2CCCN2)C(NC(C(C)([H])O)C(NC(CC(C)C)C(NC(CC(N)=O)C(NC(C(C)([H])O)C(NC(C(C)([H])O)C(NC(CC1=CC=C(O)C=C1)C(NC(CC(C)C)C(NC(CCC(N)=O)C(NC(C(C)([H])O)C(NC(CC(C)C)C(NC(CCCCNC(N)=N)C(NC([H])C(NC(CC(C)C)C(NC(CS)C(NC(C2CCCN2)C(NC(CC(C)C)C(NC(CC(N)=O)C(NC([H])C(NC(CC(N)=O)C(NC(CC(C)C)C(NC(CO)C(NC(C)C(NC(CC(C)C)C(NC(C(C)C)C(NC(CC(O)=O)C(NC(CC1=CC=CC=C1)C(NC(CC(O)=O)C(NC(CC(C)C)C(NC(CCCCNC(N)=N)C(NC(C(C)([H])O)C(NC(C2CCCN2)C(NC(C(C)([H])O)C(NC(C(CC)([H])C)C(NC(CC1=CC=CC=C1)C(NC(CC(O)=O)C(NC(CC(N)=O)C(NC(CCCCN)C(NC(CC1=CC=C(O)C=C1)C(NC(CC1=CC=C(O)C=C1)C(NC(C(C)C)C(NC(CC(N)=O)C(NC(CC(C)C)C(NC(CCC(O)=O)C(NC(CCC(O)=O)C(NC(CCC(N)=O)C(NC(CCCCN)C(NC([H])C(NC(CC(C)C)C(NC(C(CC)([H])C)C(NC(CCC(N)=O)C(NC(CO)C(NC(CC(O)=O)C(NC(CCC(N)=O)C(NC(CCC(O)=O)C(NC(CC(C)C)C(NC(CC1=CC=CC=C1)C(NC(CO)C(NC(CO)C(NC(C2CCCN2)C(NC(CC(N)=O)C(NC(C)C(NC(C(C)([H])O)C(NC(CC(O)=O)C(NC(C(C)([H])O)C(NC(C(CC)([H])C)C(NC(C2CCCN2)C(NC(CC(C)C)C(NC(C(C)C)C(NC(CCCCNC(N)=N)C(NC(CO)C(NC(CC1=CC=CC=C1)C(NC(C)C(NC(CC(N)=O)C(NC(CO)C(NC(C(C)([H])O)C(NC(CCC(N)=O)C(NC(C(C)([H])O)C(NC(CC1=CC=CC=C1)C(NC(CC1=CC=CC=C1)C(NC(CC(N)=O)C(NC(C)C(NC(CC1=CC=CC=C1)C(NC(C(C)C)C(NC(CCC(O)=O)C(NC(C)C(NC(CCSC)C(NC(CC(O)=O)C(NC(CCCCNC(N)=N)C(NC(CCSC)C(NC([H])C(NC(CC(N)=O)C(NC(C(CC)([H])C)C(NC(C(C)([H])O)C(NC(C2CCCN2)C(NC(CC(C)C)C(NC(C(C)([H])O)C(NC([H])C(NC(C(C)([H])O)C(NC(CCC(N)=O)C(NC([H])C(NC(CCC(N)=O)C(NC(C(CC)([H])C)C(NC(CCCCNC(N)=N)C(NC(CC(C)C)C(NC(CC(N)=O)C(NC(CS)C(NC(CCCCNC(N)=N)C(NC(C(C)C)C(NC(C(C)C)C(NC(CC(N)=O)C(NC(CO)C(NC(CC(N)=O)C(NC(CO)C(NC(CC(C)C)C(NC(CC(C)C)C(NC(CC1=CNC=N1)C(NC(CC(O)=O)C(NC(CCSC)C(NC(C(C)C)C(NC(CCC(O)=O)C(NC(C(C)C)C(NC(C(C)C)C(NC(CC(O)=O)C(NC(CC1=CC=CC=C1)C(NC(C(C)C)C(NC(CO)C(NC(CO)C(NC(CCSC)C(NCC(O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O |
| adenosine-5-triphosphatase | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N |
Steroids
[edit]| Chemical Name | SMILES |
|---|---|
| campesterol | CC(C)C(C)CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C |
| campest-5-en-3beta-ol-7-one | CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C |
| ergosterol | CC(C)C(C)/C=C/C(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C |
| beta-sitosterol | CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C |
| 5alpha-stigmasta-7,24-dien-3beta-ol | CCC(CCC(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC12C)=C(C)C |
| stigmasta-5,22-dien-3beta-ol-7-one | CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C)C(C)C |
| stigmast-5-en-3beta-ol-7-one | CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C |
| stigmast-4-en-3-one | CCC(CCC(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)C(C)C |
| stigmasterol | CCC(/C=C/C(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C |
Sugars
[edit]| Chemical Name | SMILES |
|---|---|
| arabinose | C1C(C(C(C(O1)O)O)O)O |
| fructose | C1C(C(C(C(O1)(CO)O)O)O)O |
| galactose | C(C1C(C(C(C(O1)O)O)O)O)O |
| galacturonic acid | C1(C(C(OC(C1O)O)C(=O)O)O)O |
| alpha and beta d-glucose | C(C(C(C(C(C=O)O)O)O)O)O |
| altro-heptulose | C(C1C(C(C(C(O1)(CO)O)O)O)O)O |
| d-manno-heptulose | C(C(C(C(C(C(=O)CO)O)O)O)O)O |
| mannose | C(C1C(C(C(C(O1)O)O)O)O)O |
| d-glycerol-d-manno-octulose | C(C(C(C(C(C(C(=O)CO)O)O)O)O)O)O |
| rhamnose | CC1C(C(C(C(O1)O)O)O)O |
| ribose | C1C(C(C(C(O1)O)O)O)O |
| xylose | C1C(C(C(C(O1)O)O)O)O |
| sucrose | C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O |
| maltose | C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O |
| raffinose | C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O |
| cellulose | C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O |
| hemicellulose | CC(C(C1=CC=CC=C1)O)NC.CC(C(C1=CC=CC=C1)O)NC |
| pectin | C1(C(C(OC(C1O)O)C(=O)O)O)O |
| xylan | C1C(C(C(C(O1)O)O)O)O |
| arabitol | C(C(C(C(CO)O)O)O)O |
| erythritol | C(C(C(CO)O)O)O |
| galactitol | C(C(C(C(C(CO)O)O)O)O)O |
| glycerol | C(C(CO)O)O |
| mannitol | C(C(C(C(C(CO)O)O)O)O)O |
| ribitol | C(C1C(C(C(O1)C(C(C(C(CO)O)O)O)O)O)O)O |
| sorbitol | C(C(C(C(C(CO)O)O)O)O)O |
| xylitol | C(C(C(C(CO)O)O)O)O |
| d-minus bornesitol | OC1C(O)C(O)C(OC)C(O)C1O |
| plus inositol | C1(C(C(C(C(C1O)O)O)O)O)O |
| myo inositol | C1(C(C(C(C(C1O)O)O)O)O)O |
| plus quebrachitol | COC1C(C(C(C(C1O)O)O)O)O |
| galactosamine | C(C1C(C(C(C(O1)O)N)O)O)O |
| glucosamine | C(C1C(C(C(C(O1)O)N)O)O)O |
Terpenes
[edit]| Chemical Name | SMILES |
|---|---|
| borneol | CC1(C)C2CCC1(C)C(O)C2 |
| bornyl acetate | CC(=O)OC1CC2CCC1(C)C2(C)C |
| camphene | CC1(C)C2CCC(C2)C1=C |
| camphenehydrate | CC1(C2CCC(C2)C1(C)O)C |
| camphor | CC1(C)C2CCC1(C)C(=O)C2 |
| delta-3 carene | CC1=CCC2C(C1)C2(C)C |
| delta-4 carene | CC1CC2C(C2(C)C)C=C1 |
| carvacrol | CC(C)c1ccc(C)c(O)c1 |
| carvone | CC(=C)C1CC=C(C)C(=O)C1 |
| beta-cyclocitral | CC1=C(C=O)C(C)(C)CCC1 |
| 1,4-cineol | CC(C)C12CCC(C)(CC1)O2 |
| 1,8-cineol | CC12CCC(CC1)C(C)(C)O2 |
| citral b | CC(C)=CCCC(C)=C/C=O |
| citronellol | CC(CCO)CCC=C(C)C |
| para cymene | CC(C)c1ccc(C)cc1 |
| para cymene-8-ol | CC1=CC=C(C=C1)C(C)(C)O |
| dihydrocarveyl acetate | CC1CCC(CC1OC(C)=O)C(C)=C |
| dihydrocarvone | CC1CCC(CC1=O)C(C)=C |
| fenchyl alcohol | CC1(C)C2CCC(C)(C2)C1O |
| fenchone | CC1(C)C2CCC(C)(C2)C1=O |
| geraniol | CC(C)=CCCC(C)=CCO |
| geranyl acetone | CC(C)=CCCC(/C)=C/CCC(C)=O |
| limonene | CC(=C)C1CCC(=CC1)C |
| linalool | CC(C)=CCCC(C)(O)C=C |
| linalool oxide | CC(C)=CCCC(C)(O)C1CO1 |
| meta mentha-1,8-dien-5-ol | |
| 1-methyl-4-iso-propenylbenzene | CC(=C)c1ccc(C)cc1 |
| myrcene | CC(C)=CCCC(=C)C=C |
| nerol | CC(C)=CCCC(C)=C/CO |
| nerolidol | CC(C)=CCCC(C)=CCCC(C)(O)C=C |
| beta-ocimene | CC(C)=CCC=C(C)C=C |
| perillene | CC(C)=CCCc1cocc1 |
| alpha-phellandrene | CC(C)C1CC=C(C)C=C1 |
| beta-phellandrene | CC(C)C1CCC(=C)C=C1 |
| 3-phenyl-2-methyl-prop-1-ene | CC(=C)Cc1ccccc1 |
| alpha-pinene | CC1=CCC2CC1C2(C)C |
| beta-pinene | CC1(C)C2CCC(=C)C1C2 |
| alpha-pinene oxide | CC1(C)C2CC3OC3(C)C1C2 |
| pinocarveol | CC1(C)C2CC(O)C(=C)C1C2 |
| pinocarvone | CC1(C)C2CC1C(=C)C(=O)C2 |
| piperitenone | CC(C)=C1CCC(=CC1=O)C |
| piperitone oxide | CC(C)C1CCC2(C)OC2C1=O |
| piperitenone oxide | CC(C)=C1CCC2(C)OC2C1=O |
| pulegone | CC1CCC(=C(C)C)C(=O)C1 |
| sabinene | CC(C)C12CCC(=C)C1C2 |
| sabiene hydrate | CC(C)C12CCC(C1C2)(C)O |
| sabinol | CC(C)C12CC(O)C(=C)C1C2 |
| safranal | CC1=C(C=O)C(C)(C)CC=C1 |
| alpha thujene | CC1=CCC2(C1C2)C(C)C |
| alpha terpinene | CC1=CC=C(CC1)C(C)C |
| gamma terpinene | CC1=CCC(=CC1)C(C)C |
| alpha terpiene-4-ol | CC1=CCC(CC1)(C(C)C)O |
| alpha terpinolene | CC1=CCC(=C(C)C)CC1 |
| alpha terpineol | CC1=CCC(CC1)C(C)(C)O |
| beta terpineol | CC(=C)C1CCC(CC1)(C)O |
| thujyl alcohol | CC(C)C12CC1C(C)CC2O |
| allo-aromadendrene | CC1CCC2C1C3C(C3(C)C)CCC2=C |
| alpha-bergamotene | CC(C)=CCCC1(C)C2CC=C(C)C1C2 |
| beta bisabolene | CC1=CCC(CC1)C(=C)CCC=C(C)C |
| alpha bisabolol | CC1=CCC(CC1)C(C)(CCC=C(C)C)O |
| calamenene | CC(C)C1CCC(C)c2ccc(C)cc12 |
| caryophyllene | CC1=C/CCC(=C)C2CC(C)(C)C2CC1 |
| alpha caryophyllene | CC1=CCC(C=CCC(=CCC1)C)(C)C |
| beta caryophyllene | CC1=CCCC(=C)C2CC(C2CC1)(C)C |
| alpha caryophyllene alcohol | CC1(CC2C(C1)C3(CCCC2(C3O)C)C)C |
| isocarophyllene | CC1=CCCC(=C)C2CC(C2CC1)(C)C |
| caryophyllene oxide | CC1(C)CC2C1CCC3(C)OC3CCC2=C |
| alpha cedrene | CC1CCC2C13CC=C(C(C3)C2(C)C)C |
| gamma cadinene | CC1=CC2C(CC1)C(=C)CCC2C(C)C |
| delta cadinene | CC1=CC2C(CCC(=C2CC1)C)C(C)C |
| alpha copaene | CC1=CCC2C3C1C2(CCC3C(C)C)C |
| alpha cubebene | CC1CCC(C2C13C2C(=CC3)C)C(C)C |
| alpha curcumene | CC1=CC=C(C=C1)C(C)CCC=C(C)C |
| beta cucumene | CC1=CCC(=CC1)C(C)CCC=C(C)C |
| gamma elemene | CC(=C1CCC(C(C1)C(=C)C)(C)C=C)C |
| gamma eudesmol | CC1=C2CC(CCC2(CCC1)C)C(C)(C)O |
| beta farnesene | CC(=CCCC(=CCCC(=C)C=C)C)C |
| z beta farnesene | CCC(=C)CCC=C(C)CCC=C(C)C |
| alpha farnesene | CC(=CCCC(=CCC=C(C)C=C)C)C |
| farnesol | CC(C)=CCCC(C)=CCCC(C)=CCO |
| farnesyl acetone | CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=O |
| alpha gurjunene | CC1CCC2C(C2(C)C)C3=C(CCC13)C |
| guaiol | CC1CCC(CC2=C1CCC2C)C(C)(C)O |
| beta humulene | CC1=CCC(C=CCC(=C)CCC1)(C)C |
| humelene epoxide I | CC1=CCCC2(C(O2)CC(C=CC1)(C)C)C |
| humelene epoxide II | CC1=CCC(C=CCC2(C(O2)CC1)C)(C)C |
| ledol | CC1CCC2C1C3C(CCC2(C)O)C3(C)C |
| longifolene | CC1(C)CCCC2(C)C3CCC(C13)C2=C |
| epi-beta-sanalene | CC(=CCCC1(C2CCC(C2)C1=C)C)C |
| alpha selinene | CC1=CCCC2(C1CC(CC2)C(=C)C)C |
| beta selinene | CC(=C)C1CCC2(CCCC(=C)C2C1)C |
| selina-3,7-diene | CC(C)C1=CC[C@@]2(C)CCC=C(C)C2C1 |
| selina-4,7-diene | CC1=C2CC(=CCC2(CCC1)C)C(C)C |
| friedelin | CC1C(=O)CCC2C1(C)CCC3C2(C)CCC4(C)C5CC(C)(C)CCC5(C)CCC34C |
| epifriedelanol | CC1C(O)CCC2C1(C)CCC3C2(C)CCC4(C)C5CC(C)(C)CCC5(C)CCC34C |
| vomifoliol | CC(O)/C=C/C1(O)C(=CC(=O)CC1(C)C)C |
| dihydrovomifoliol | CC1(C)CCCC2(C)OC(=O)C=C12 |
| beta ionone | CC1=C(C(CCC1)(C)C)C=CC(=O)C |
| dihydroactinidiolide | CC1(CCCC2(C1=CC(=O)O2)C)C |
Vitamins
[edit]| Chemical Name | SMILES |
|---|---|
| vitamin k | CC(C)CCCC(C)CCCC(C)CCC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O |