Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000014

Phytochemical name: Sterculic acid

Synonymous chemical names:
sterculic (9,10-methylene-9-octadecenoic) acid, Sterculic acid, sterculic acid

External chemical identifiers:
CID:CID_12921, ChEMBL:CHEMBL3677268, ChEBI:CHEBI:9261, ZINC:ZINC000008221051, FDASRS:MXV06G5ROK, SureChEMBL:SCHEMBL31295, MolPort-003-983-378

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Chemical structure information

SMILES:
CCCCCCCCC1=C(C1)CCCCCCCC(=O)O

InChI:
InChI=1S/C19H34O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h2-16H2,1H3,(H,20,21)

InChIKey:
PQRKPYLNZGDCFH-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCC=CC3)CCCCCCCC=O)O

Functional groups:
CC1=C(C)C1, CC(=O)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC1

Scaffold Graph/Node level:
C1CC1

Scaffold Graph level:
C1CC1

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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: Carbocyclic fatty acids

NP-Likeness score: 0.733

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Chemical structure download