Structure Database (LMSD)

Common Name
Capsanthin
Systematic Name
(3R,3'S,5'R)-3,3'-Dihydroxy-β,kappa-caroten-6'-one
Synonyms
LM ID
LMPR01070265
Formula
Exact Mass
Calculate m/z
584.422945
Status
Active


Main

Classification

String Representations

InChiKey (Click to copy)
VYIRVAXUEZSDNC-RDJLEWNRSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
[C@]1(C)(C(=O)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C[C@H](CC1(C)C)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Capsicum annuum (#4072)
Magnoliopsida (#3398)
Structure of the coloring matter of paprika

Other Databases

Wikipedia
KEGG ID
CHEBI ID
PubChem CID
Cayman ID
Carotenoid ID

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 2
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 673.17
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 10.38
Molar Refractivity 185.61

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Created at
-
Updated at
22nd Mar 2024