Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017929

Phytochemical name: Doconexent

Synonymous chemical names:
Doconexent

External chemical identifiers:
CID:CID_445580, ChEMBL:CHEMBL367149, ChEBI:CHEBI:28125, ZINC:ZINC000004474564, FDASRS:ZAD9OKH9JC, SureChEMBL:SCHEMBL19577, Molport-003-932-890

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Chemical structure information

SMILES:
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O

InChI:
InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

InChIKey:
MBMBGCFOFBJSGT-KUBAVDMBSA-N

DeepSMILES:
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC=O)O

Functional groups:
C/C=C\C, CC(=O)O

Link to spectral information:
MSBNK-ISAS_Dortmund-IA000107, MSBNK-MSSJ-MSJ00049, MSBNK-ISAS_Dortmund-IA000492, MSBNK-ISAS_Dortmund-IA000491, MSBNK-ISAS_Dortmund-IA000490, MSBNK-Metabolon-MT000054, MSBNK-ISAS_Dortmund-IA000106, MSBNK-ISAS_Dortmund-IA000108, MSBNK-BGC_Munich-RP029611, MSBNK-BGC_Munich-RP029603, MSBNK-BGC_Munich-RP029602, MSBNK-BGC_Munich-RP029601, MSBNK-Antwerp_Univ-METOX_N104229_B8BB, MSBNK-Antwerp_Univ-METOX_N104229_9CB7, MSBNK-Antwerp_Univ-METOX_N104229_9C9C, MSBNK-BGC_Munich-RP029612

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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: 1.021

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Chemical structure download