Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006935

Phytochemical name: beta-Zeacarotene

Synonymous chemical names:
β-zea-carotene, β-zea carotene, β-zeacarotene, beta-zeacarotene, 7', 8'-dihydro-γ-carotene (β-zeacarotene)

External chemical identifiers:
CID:CID_5280790, ChEBI:CHEBI:27533, ZINC:ZINC000008219950, SureChEMBL:SCHEMBL2840862

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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(/CC/C=C(/CCC=C(C)C)\C)\C

InChI:
InChI=1S/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14,16,18-20,22-25,27,29-30H,13,15,17,21,26,28,31H2,1-10H3/b12-11+,22-14+,23-16+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+

InChIKey:
MICBIPJWKDDGNL-FILYMEKXSA-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/CC/C=C/CCC=CC)C)))))\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, CC=C(C)C

Link to spectral information:
MSBNK-MSSJ-MSJ00140

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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: Tetraterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Carotenoids (C40)

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

NP-Likeness score: 1.843

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Chemical structure download