Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004610

Phytochemical name: Bixin

Synonymous chemical names:
bixin

External chemical identifiers:
CID:CID_5281226, ChEMBL:CHEMBL1172615, ChEBI:CHEBI:3136, ZINC:ZINC000004097700, FDASRS:9L7T4VB66G, SureChEMBL:SCHEMBL9939959, MolPort-046-836-934

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Chemical structure information

SMILES:
COC(=O)/C=C/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C(=O)O)/C)/C)\C)/C

InChI:
InChI=1S/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/b7-6+,12-8+,13-9+,18-16+,19-17+,20-10+,21-11+,22-14+,23-15-

InChIKey:
RAFGELQLHMBRHD-SLEZCNMESA-N

DeepSMILES:
COC=O)/C=C/C=C\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C=O)O))))/C)))))/C))))))\C)))))/C

Functional groups:
COC(=O)/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Miscellaneous apocarotenoids

NP-Likeness score: 1.059

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Chemical structure download