Summary

IMPPAT Phytochemical identifier: IMPHY016052

Phytochemical name: 9-cis-Violaxanthin

Synonymous chemical names:
violaxanthin,cis, violaxanthin,cis-9

External chemical identifiers:
CID:5282218, ChEBI:35305, ZINC:ZINC000008552265, SureChEMBL:SCHEMBL872284

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Chemical structure information

SMILES:
C/C(=CC=CC=C(C=CC=C(C=C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(C=C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C

InChI:
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1

InChIKey:
SZCBXWMUOPQSOX-NLNQYMAJSA-N

DeepSMILES:
C/C=CC=CC=CC=CC=CC=C[C@@]O[C@]3C)C[C@H]CC7C)C)))O))))))))/C)))))/C))))))/C=C/C=CC=C[C@@]O[C@]3C)C[C@H]CC7C)C)))O))))))))/C

Functional groups:
CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]1(C)O[C@@]1(C)C)/C=C/[C@@]1(C)O[C@@]1(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=CC=CC=CC=CC=CC12CCCCC1O2)C=CC=CC=CC=CC12CCCCC1O2

Scaffold Graph/Node level:
C(CCCCCCCCCC12CCCCC1O2)CCCCCCCCC12CCCCC1O2

Scaffold Graph level:
C(CCCCCCCCCC12CCCCC1C2)CCCCCCCCC12CCCCC1C2

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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: 1.534

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Chemical structure download