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
Classification
Category
Main Class
Sub Class
References
Comments
Imported from http://carotenoiddb.jp/
Taxonomy Information
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
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