Summary

IMPPAT Phytochemical identifier: IMPHY004933

Phytochemical name: Tianshic acid

Synonymous chemical names:
tianshic acid

External chemical identifiers:
CID:5321949, ChEMBL:CHEMBL2271639, ChEBI:66230

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Chemical structure information

SMILES:
CCCCCCC(C(/C=C/C(CCCCCCC(=O)O)O)O)O

InChI:
InChI=1S/C18H34O5/c1-2-3-4-8-11-16(20)17(21)14-13-15(19)10-7-5-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+

InChIKey:
YFCZLXRIKFCQFU-BUHFOSPRSA-N

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

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

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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: Octadecanoids

NP Classifier Class: Other Octadecanoids

NP-Likeness score: 1.679

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Chemical structure download