Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000130

Phytochemical name: Nonanoic acid

Synonymous chemical names:
pelargonic acid, pelargonic acid (nonanoic acid), pelargonic acid (c9), nonanoic acid, pelargonic acid�, nonanoic acid, nonylic acid, n-nonanoic acid, Nonanoic acid

External chemical identifiers:
CID:CID_8158, ChEMBL:CHEMBL108436, ChEBI:CHEBI:29019, ZINC:ZINC000001529234, FDASRS:97SEH7577T, SureChEMBL:SCHEMBL21966, MolPort-000-881-522

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Chemical structure information

SMILES:
CCCCCCCCC(=O)O

InChI:
InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)

InChIKey:
FBUKVWPVBMHYJY-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCC=O)O

Functional groups:
CC(=O)O

Link to spectral information:
MSBNK-Keio_Univ-KO001671, MSBNK-Osaka_Univ-OUF00392, MSBNK-Keio_Univ-KO001675, MSBNK-Keio_Univ-KO001674, MSBNK-Keio_Univ-KO001673, MSBNK-Keio_Univ-KO001672, MSBNK-BGC_Munich-RP023912, MSBNK-BGC_Munich-RP023911, MSBNK-BGC_Munich-RP023903, MSBNK-BGC_Munich-RP023902, MSBNK-BGC_Munich-RP023901, MSBNK-Antwerp_Univ-METOX_N106826_9CB7, MSBNK-GL_Sciences_Inc-GLS00129

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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: 0.63

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Chemical structure download