Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005102

Phytochemical name: Sebacic acid

Synonymous chemical names:
Sebacic acid, 1,10-decanedioic acid, 1,10-decanedioic

External chemical identifiers:
CID:CID_5192, ChEMBL:CHEMBL1232164, ChEBI:CHEBI:41865, ZINC:ZINC000001531045, FDASRS:97AN39ICTC, SureChEMBL:SCHEMBL3977, MolPort-001-783-819

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Chemical structure information

SMILES:
OC(=O)CCCCCCCCC(=O)O

InChI:
InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)

InChIKey:
CXMXRPHRNRROMY-UHFFFAOYSA-N

DeepSMILES:
OC=O)CCCCCCCCC=O)O

Functional groups:
CC(=O)O

Link to spectral information:
MSBNK-LCSB-LU067156, MSBNK-RIKEN_ReSpect-PS033908, MSBNK-RIKEN_ReSpect-PS033907, MSBNK-RIKEN_ReSpect-PS033902, MSBNK-RIKEN_ReSpect-PS033901, MSBNK-RIKEN-PR010233, MSBNK-Osaka_Univ-OUF00455, MSBNK-LCSB-LU067155, MSBNK-Keio_Univ-KO001809, MSBNK-LCSB-LU067153, MSBNK-LCSB-LU067152, MSBNK-LCSB-LU067151, MSBNK-Keio_Univ-KO001811, MSBNK-Keio_Univ-KO001810, MSBNK-Keio_Univ-KO001808, MSBNK-Keio_Univ-KO001807, MSBNK-RIKEN_ReSpect-PS033910, MSBNK-LCSB-LU067154, MSBNK-RIKEN-PR100605

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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: Dicarboxylic acids

NP-Likeness score: 0.402

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Chemical structure download