Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID012876

Phytochemical name: Semi-beta-carotenone

Synonymous chemical names:
semi-α- and β-carotenone, semi-beta-carotenone

External chemical identifiers:
CID:CID_14409605, ChEBI:CHEBI:53215, ZINC:ZINC000064633400, SureChEMBL:SCHEMBL39383

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Chemical structure information

SMILES:
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C(=O)C(CCCC(=O)C)(C)C)\C

InChI:
InChI=1S/C40H56O2/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38(42)40(9,10)30-16-24-36(6)41/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+

InChIKey:
PDBIWYOLPQXSTF-JLTXGRSLSA-N

DeepSMILES:
C/C=C\C=C\C=C\C=C\C=C\C=C\C=CC)CCCC6C)C)))))))))/C)))))/C))))))/C=C/C=C/C=C/C=O)CCCCC=O)C)))))C)C)))))\C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquaterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Carotenoids (C40)

NP Classifier Class: Carotenoids (C40, β-β)

NP-Likeness score: 1.441

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Chemical structure download