Summary

IMPPAT Phytochemical identifier: IMPHY011565

Phytochemical name: cis-beta-Carotene

Synonymous chemical names:
cis beta carotene, cis-β-carotene

External chemical identifiers:
CID:12305647

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Chemical structure information

SMILES:
C/C(=C/C=CC=C(/C=CC=C(/C=CC1=C(C)CCCC1(C)C)C)C)/C=CC=C(/C=CC1=C(C)CCCC1(C)C)C

InChI:
InChI=1S/C40H56/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)26-28-38-36(6)24-16-30-40(38,9)10/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:
OENHQHLEOONYIE-XADKVURNSA-N

DeepSMILES:
C/C=C/C=CC=C/C=CC=C/C=CC=CC)CCCC6C)C)))))))))C)))))C))))))/C=CC=C/C=CC=CC)CCCC6C)C)))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=CC=CC=CC=CC=CC1=CCCCC1)C=CC=CC=CC=CC1=CCCCC1

Scaffold Graph/Node level:
C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1

Scaffold Graph level:
C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Tetraterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Carotenoids (C40)

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

NP-Likeness score: 1.127

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Chemical structure download