Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004557

Phytochemical name: Capsanthin

Synonymous chemical names:
capsanthin, 13-cis-capsanthin

External chemical identifiers:
CID:CID_5281228, ChEMBL:CHEMBL1519371, ChEBI:CHEBI:3375, ZINC:ZINC000008221201, FDASRS:420NY1J57N, SureChEMBL:SCHEMBL117691, MolPort-003-665-925

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Chemical structure information

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

InChI:
InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,40+/m1/s1

InChIKey:
VYIRVAXUEZSDNC-RDJLEWNRSA-N

DeepSMILES:
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=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(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(C)=O)C)C, CO

Link to spectral information:
MSBNK-Kyoto_Univ-CA000015

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=CC=CC=CC=CC=CC=CC=CC=CC=CC1=CCCCC1)C1CCCC1

Scaffold Graph/Node level:
OC(CCCCCCCCCCCCCCCCCCC1CCCCC1)C1CCCC1

Scaffold Graph level:
CC(CCCCCCCCCCCCCCCCCCC1CCCCC1)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: 1.818

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Chemical structure download