Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000324

Phytochemical name: beta-Carotene

Synonymous chemical names:
provitamin a, pro-vitamin a, carotene, beta, beta carotene, beta -carotene, (-) carotene, Beta-Carotene, beta-carotene, neo beta carotene, β-carotene

External chemical identifiers:
CID:CID_5280489, ChEMBL:CHEMBL1293, ChEBI:CHEBI:17579, ZINC:ZINC000006845076, FDASRS:01YAE03M7J, SureChEMBL:SCHEMBL6151, MolPort-001-785-959

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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-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=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

Link to spectral information:
MSBNK-Antwerp_Univ-METOX_N101001_67EE, MSBNK-Antwerp_Univ-METOX_N101001_8FD4, MSBNK-Antwerp_Univ-METOX_N101001_EBBF, MSBNK-Kyoto_Univ-CA000023, MSBNK-MSSJ-MSJ00137, MSBNK-MSSJ-MSJ00138, MSBNK-MSSJ-MSJ00139

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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