Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001965

Phytochemical name: Zeaxanthin

Synonymous chemical names:
Zeaxanthin, zeaxanthin, zea-xanthin, 3,3'-dihydroxy-β-carotene (zeaxanthin)

External chemical identifiers:
CID:CID_5280899, ChEMBL:CHEMBL2359248, ChEBI:CHEBI:27547, ZINC:ZINC000008220175, FDASRS:CV0IB81ORO, SureChEMBL:SCHEMBL19442, MolPort-003-850-876

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Chemical structure information

SMILES:
O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)\C)\C)/C)/C)C

InChI:
InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1

InChIKey:
JKQXZKUSFCKOGQ-QAYBQHTQSA-N

DeepSMILES:
O[C@@H]CC=CCC6)C)C))/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=CC)C[C@H]CC6C)C)))O)))))))\C)))))\C))))))/C)))))/C)))))C

Functional groups:
CO, 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-MSSJ-MSJ00119, MSBNK-MSSJ-MSJ00118, MSBNK-RIKEN_ReSpect-PS073302, MSBNK-MSSJ-MSJ00117, MSBNK-RIKEN_ReSpect-PS073301, MSBNK-MSSJ-MSJ00115, MSBNK-Kyoto_Univ-CA000115, MSBNK-Kyoto_Univ-CA000107, MSBNK-MSSJ-MSJ00116

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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: 1.3

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Chemical structure download