Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000408

Phytochemical name: Heptadecanoic acid

Synonymous chemical names:
margaric acid, Heptadecanoic acid, Margarinic acid, margarinic acid, Heptadecanoic Acid, heptadecanoic acid, Margaric acid

External chemical identifiers:
CID:CID_10465, ChEMBL:CHEMBL1172910, ChEBI:CHEBI:32365, ZINC:ZINC000024805047, FDASRS:V987Y9OZ8L, SureChEMBL:SCHEMBL5941, MolPort-003-935-603

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCC(=O)O

InChI:
InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)

InChIKey:
KEMQGTRYUADPNZ-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCC=O)O

Functional groups:
CC(=O)O

Link to spectral information:
MSBNK-BS-BS003908, MSBNK-Osaka_Univ-OUF00262, MSBNK-BS-BS003911, MSBNK-BS-BS003910, MSBNK-BS-BS003909, MSBNK-BS-BS003907, MSBNK-Antwerp_Univ-METOX_N105226_9C9C, MSBNK-Antwerp_Univ-METOX_N105258_4D57, MSBNK-Antwerp_Univ-METOX_N105257_5CB7, MSBNK-Antwerp_Univ-METOX_N105226_B8BB, MSBNK-Antwerp_Univ-METOX_N105226_9CB7, MSBNK-Antwerp_Univ-METOX_N105258_63A5

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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: Branched fatty acids, Unsaturated fatty acids

NP-Likeness score: 0.365

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Chemical structure download