Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002496

Phytochemical name: Anacardic acid

Synonymous chemical names:
Pentadecylsalicylic acid, 6-, 2-hydroxy-6-pentadecylbenzoic acid, salicylic acid, 6-pentadecyl, cyclogallipharic-acid, anacardic acid, salicylic acid,6-pentadecyl, anacardic-acid, anacardic acid (diene), 6-pentadecylsalicylic acid

External chemical identifiers:
CID:CID_167551, ChEMBL:CHEMBL33778, ChEBI:CHEBI:2696, ZINC:ZINC000008234355, SureChEMBL:SCHEMBL627981, MolPort-006-822-507

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCc1cccc(c1C(=O)O)O

InChI:
InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h15,17-18,23H,2-14,16H2,1H3,(H,24,25)

InChIKey:
ADFWQBGTDJIESE-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCcccccc6C=O)O)))O

Functional groups:
cO, cC(=O)O

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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: 0.51

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Chemical structure download