Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017963

Phytochemical name: Trans-13-octadecenoic acid

Synonymous chemical names:
trans-13-Octadecenoic acid

External chemical identifiers:
CID:CID_6161490, ChEBI:CHEBI:143770, Molport-003-959-068

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Chemical structure information

SMILES:
CCCC/C=C/CCCCCCCCCCCC(=O)O

InChI:
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6H,2-4,7-17H2,1H3,(H,19,20)/b6-5+

InChIKey:
BDLLSHRIFPDGQB-AATRIKPKSA-N

DeepSMILES:
CCCC/C=C/CCCCCCCCCCCC=O)O

Functional groups:
C/C=C/C, 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: Unsaturated fatty acids

NP-Likeness score: 0.941

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Chemical structure download