Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000073

Phytochemical name: Stearic acid

Synonymous chemical names:
stearicacid, stearic acids, stearic, octadecanoic acid, stearic-acid, octadecanoic acid (stearic acid), stearic acid [octadecanoic acid], Octadecanoic acid, Stearic acid, stearicacid(c18_0), Stearic Acid, stearic acid

External chemical identifiers:
CID:CID_5281, ChEMBL:CHEMBL46403, ChEBI:CHEBI:28842, ZINC:ZINC000004978673, FDASRS:4ELV7Z65AP, SureChEMBL:SCHEMBL659, MolPort-002-317-291

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCCC(=O)O

InChI:
InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)

InChIKey:
QIQXTHQIDYTFRH-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCC=O)O

Functional groups:
CC(=O)O

Link to spectral information:
MSBNK-Osaka_Univ-OUF00401, MSBNK-RIKEN-PR010237, MSBNK-BS-BS003932, MSBNK-BS-BS003931, MSBNK-BS-BS003930, MSBNK-Antwerp_Univ-METOX_N109326_B8BB, MSBNK-BGC_Munich-RP024312, MSBNK-BGC_Munich-RP024311, MSBNK-Antwerp_Univ-METOX_N109326_9CB7, MSBNK-BS-BS003929

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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: Unsaturated fatty acids

NP-Likeness score: 0.347

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Chemical structure download