Summary

IMPPAT Phytochemical identifier: IMPHY016868

Phytochemical name: Traumatic acid

Synonymous chemical names:
trans-traumatic acid

External chemical identifiers:
CID:5283028, ChEMBL:CHEMBL470062, ChEBI:545687, ZINC:ZINC000001586420, FDASRS:L7ND24937H, SureChEMBL:SCHEMBL38779, MolPort-003-927-207

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Chemical structure information

SMILES:
OC(=O)CCCCCCCC/C=C/C(=O)O

InChI:
InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+

InChIKey:
MAZWDMBCPDUFDJ-VQHVLOKHSA-N

DeepSMILES:
OC=O)CCCCCCCC/C=C/C=O)O

Functional groups:
C/C=C/C(=O)O, CC(=O)O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acids and conjugates

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty Acids and Conjugates

NP Classifier Class: Dicarboxylic acids

NP-Likeness score: 1.222

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Chemical structure download