Structure Database (LMSD)

HO HO O
Common Name
Capsanthin
Systematic Name
(3R,3'S,5'R)-3,3'-Dihydroxy-β,kappa-caroten-6'-one
Synonyms
LM ID
LMPR01070265
Formula
C40H56O3
Exact Mass
Calculate m/z
584.422945
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

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
Capsanthin
KEGG ID
C08584
CHEBI ID
3375
PubChem CID
5281228
Cayman ID
18264
Carotenoid ID
CA00739

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