Summary

IMPPAT Phytochemical identifier: IMPHY013890

Phytochemical name: Benzoic acid, 2,4-dihydroxy-6-tridecyl-

Synonymous chemical names:
6-tridecylresorcyclic acid

External chemical identifiers:
CID:162958

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Chemical structure information

SMILES:
CCCCCCCCCCCCCc1cc(O)cc(c1C(=O)O)O

InChI:
InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-14-17(21)15-18(22)19(16)20(23)24/h14-15,21-22H,2-13H2,1H3,(H,23,24)

InChIKey:
SGSYRRSNJWAOJZ-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCcccO)ccc6C=O)O)))O

Functional groups:
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: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: 1.009

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Chemical structure download