Structure Database (LMSD)
Common Name
Capsanthin 5,6-epoxide
Systematic Name
(3S,5R,6S,3'S,5'R)-5,6-Epoxy-3,3'-dihydroxy-5,6-dihydro-β,kappa-caroten-6'-one
Synonyms
3D model of Capsanthin 5,6-epoxide
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
QAILMWKAKHIIHL-CRBKEJBVSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
C1C(C)(C)[C@@]2(O[C@]2(C)C[C@H]1O)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C([C@]1(C)C[C@@H](O)CC1(C)C)=O
References
Comments
Imported from http://carotenoiddb.jp/
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Pouteria sapota
(#233744)
Magnoliopsida
(#3398)
Isolation and identification of sapotexanthin 5,6-epoxide and 5,8-epoxide from red mamey (Pouteria sapota).,
Chirality, 2020
Chirality, 2020
Pubmed ID:
32126590
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
44
Rings
3
Aromatic Rings
Rotatable Bonds
11
Van der Waals Molecular Volume
672.24
Topological Polar Surface Area
70.06
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
10.16
Molar Refractivity
186.15
Admin
Created at
17th Nov 2021
Updated at
10th Jan 2022