Summary

IMPPAT Phytochemical identifier: IMPHY014123

Phytochemical name: 2-(8,11,14-Heptadecatrienyl)-6-hydroxybenzoic acid

Synonymous chemical names:
sb-202742 [6-{heptadecatrien-8(z),11(z),14(z)-yl}-2-hydroxy-benzoic acid]

External chemical identifiers:
CID:6439182, ZINC:ZINC000033954301

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Chemical structure information

SMILES:
CC/C=C/C/C=C/C/C=C/CCCCCCCc1cccc(c1C(=O)O)O

InChI:
InChI=1S/C24H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h3-4,6-7,9-10,17,19-20,25H,2,5,8,11-16,18H2,1H3,(H,26,27)/b4-3+,7-6+,10-9+

InChIKey:
MBYMHCHZLAJVRK-IUQGRGSQSA-N

DeepSMILES:
CC/C=C/C/C=C/C/C=C/CCCCCCCcccccc6C=O)O)))O

Functional groups:
C/C=C/C, cC(=O)O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Aromatic polyketides

NP Classifier Class: Catechols with side chains

NP-Likeness score: 1.221

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Chemical structure download