Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005530

Phytochemical name: Capsanthin-5,6-epoxide

Synonymous chemical names:
Capsanthin-5,6-epoxide, capsanthin-5,6-epoxide

External chemical identifiers:
CID:CID_11039295, ChEBI:CHEBI:91165

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Chemical structure information

SMILES:
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C(=O)[C@]1(C)C[C@H](CC1(C)C)O)\C

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

InChIKey:
QAILMWKAKHIIHL-CRBKEJBVSA-N

DeepSMILES:
C/C=C\C=C\C=C\C=C\C=C\C=C\[C@@]O[C@]3C)C[C@H]CC7C)C)))O))))))))/C)))))/C))))))/C=C/C=C/C=C/C=O)[C@]C)C[C@H]CC5C)C)))O)))))))\C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=CC=CC=CC=CC=CC=CC=CC=CC=CC12CCCCC1O2)C1CCCC1

Scaffold Graph/Node level:
OC(CCCCCCCCCCCCCCCCCCC12CCCCC1O2)C1CCCC1

Scaffold Graph level:
CC(CCCCCCCCCCCCCCCCCCC12CCCCC1C2)C1CCCC1

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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-κ)

NP-Likeness score: 1.886

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Chemical structure download