Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006745

Phytochemical name: (13Z)-beta-Carotene

Synonymous chemical names:
13-cis-β-carotene, neo-β-carotene b

External chemical identifiers:
CID:CID_10256668, ChEMBL:CHEMBL3774468, ZINC:ZINC000139457866, FDASRS:8BK6YA62H6, SureChEMBL:SCHEMBL5316237

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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/C1=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-MZMZTKINSA-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=CC)CCCC6C)C)))))))))\C

Functional groups:
CC(=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)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