Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015288

Phytochemical name: 12-Methyltetradecanoic acid

Synonymous chemical names:
12-methyl-tetradecanoic acid

External chemical identifiers:
CID:CID_21672, ChEMBL:CHEMBL495852, ChEBI:CHEBI:39251, FDASRS:TP0OL0Z8US, SureChEMBL:SCHEMBL397325, MolPort-003-958-718

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Chemical structure information

SMILES:
CCC(CCCCCCCCCCC(=O)O)C

InChI:
InChI=1S/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)

InChIKey:
XKLJLHAPJBUBNL-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCC=O)O))))))))))))C

Functional groups:
CC(=O)O

Link to spectral information:
MSBNK-BGC_Munich-RP024703, MSBNK-BGC_Munich-RP024701, MSBNK-BGC_Munich-RP024702

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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

NP-Likeness score: 0.835

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Chemical structure download