Summary

IMPPAT Phytochemical identifier: IMPHY010351

Phytochemical name: Crocetin

Synonymous chemical names:
crocetin

External chemical identifiers:
CID:5281232, ChEMBL:CHEMBL464792, ChEBI:3918, ZINC:ZINC000004097701, FDASRS:20TC155L9C, SureChEMBL:SCHEMBL20977, MolPort-006-069-399

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Chemical structure information

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

InChI:
InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+

InChIKey:
PANKHBYNKQNAHN-MQQNZMFNSA-N

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

Functional groups:
CC(/C=C/C=C(C)C(=O)O)=CC=CC=C(C)C=CC=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: 1.361

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Chemical structure download