Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000322

Phytochemical name: Pentadecanoic acid

Synonymous chemical names:
pentadecylic acid, pentadecanoicacid, pentadecanoic(palmitic)acid, pentadecanoic acid, Pentadecanoic Acid, pentadecyclic acid, Pentadecanoic acid, n-pentadecanoic acid, pentadecylic acid (c15), pentadecanoic acid, penta-decanoic

External chemical identifiers:
CID:CID_13849, ChEMBL:CHEMBL460025, ChEBI:CHEBI:42504, ZINC:ZINC000030731069, FDASRS:CCW02D961F, SureChEMBL:SCHEMBL6311, MolPort-001-792-028

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCC(=O)O

InChI:
InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)

InChIKey:
WQEPLUUGTLDZJY-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCC=O)O

Functional groups:
CC(=O)O

Link to spectral information:
MSBNK-BS-BS003875, MSBNK-BS-BS003874, MSBNK-BS-BS003873, MSBNK-BGC_Munich-RP024803, MSBNK-BGC_Munich-RP024802, MSBNK-BGC_Munich-RP024801, MSBNK-BS-BS003872

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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: 0.408

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Chemical structure download