Summary

IMPPAT Phytochemical identifier: IMPHY004922

Phytochemical name: Crocetin dimethyl ester

Synonymous chemical names:
crocetin dimethyl ester

External chemical identifiers:
CID:5316132, ChEBI:172582, ZINC:ZINC000033830370, FDASRS:604TT10Y72, SureChEMBL:SCHEMBL12192819

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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(=O)OC)C)C)/C)/C

InChI:
InChI=1S/C22H28O4/c1-17(13-9-15-19(3)21(23)25-5)11-7-8-12-18(2)14-10-16-20(4)22(24)26-6/h7-16H,1-6H3/b8-7+,13-9+,14-10+,17-11+,18-12+,19-15+,20-16+

InChIKey:
OXNHRKGZZFWUQZ-QORFUXSJSA-N

DeepSMILES:
COC=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=O)OC)))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(=O)OC

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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: 1.249

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Chemical structure download