Summary

IMPPAT Phytochemical identifier: IMPHY015007

Phytochemical name: Angelic Acid Methyl Ester

Synonymous chemical names:
methyl angelate

External chemical identifiers:
CID:5356352, ChEMBL:CHEMBL298987, ZINC:ZINC000001685701, SureChEMBL:SCHEMBL432847, MolPort-006-117-365

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Chemical structure information

SMILES:
COC(=O)/C(=CC)/C

InChI:
InChI=1S/C6H10O2/c1-4-5(2)6(7)8-3/h4H,1-3H3/b5-4-

InChIKey:
YYJWBYNQJLBIGS-PLNGDYQASA-N

DeepSMILES:
COC=O)/C=CC))/C

Functional groups:
C/C=C(/C)C(=O)OC

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 2.262

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Chemical structure download