Summary

IMPPAT Phytochemical identifier: IMPHY005443

Phytochemical name: Phloionolic acid

Synonymous chemical names:
9,10, 18-trihydroxyoctadecanoic acid, 91018-trihydroxyoctadecanoic acid

External chemical identifiers:
CID:5282938, ChEBI:133325, SureChEMBL:SCHEMBL1134705, MolPort-047-145-711

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Chemical structure information

SMILES:
OCCCCCCCCC(C(CCCCCCCC(=O)O)O)O

InChI:
InChI=1S/C18H36O5/c19-15-11-7-2-1-4-8-12-16(20)17(21)13-9-5-3-6-10-14-18(22)23/h16-17,19-21H,1-15H2,(H,22,23)

InChIKey:
OISFHODBOQNZAG-UHFFFAOYSA-N

DeepSMILES:
OCCCCCCCCCCCCCCCCCC=O)O)))))))))O))O

Functional groups:
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: Fatty Acids and Conjugates, Octadecanoids

NP Classifier Class: Hydroxy fatty acids, Other Octadecanoids

NP-Likeness score: 0.897

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Chemical structure download