Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002627

Phytochemical name: zeta-Carotene

Synonymous chemical names:
zeta-carotene, ζ-carotene, ξ-carotene, xi-carotene, ζ- carotene

External chemical identifiers:
CID:CID_5280788, ChEBI:CHEBI:28068, ZINC:ZINC000008219885, SureChEMBL:SCHEMBL2836986

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Chemical structure information

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

InChI:
InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+

InChIKey:
BIWLELKAFXRPDE-WTXAYMOSSA-N

DeepSMILES:
C/C=C\C=C\C=C\C=C\C=C\CC/C=C/CCC=CC)C)))))\C)))))/C)))))/C))))))/C=C/C=C/CC/C=C/CCC=CC)C)))))\C)))))\C

Functional groups:
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-Kyoto_Univ-CA000164, MSBNK-MSSJ-MSJ00144, MSBNK-MSSJ-MSJ00145

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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, Ψ-Ψ)

NP-Likeness score: 1.225

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Chemical structure download