Structure Database (LMSD)
Common Name
Sapotexanthin
Systematic Name
(all-E,5'R)-β,kappa-carotene-6'-one
Synonyms
3D model of Sapotexanthin
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
String Representations
InChiKey (Click to copy)
YWYZMPABROOXTM-BKGWKKLQSA-N
InChi (Click to copy)
InChI=1S/C40H56O/c1-31(19-13-21-33(3)24-26-36-35(5)23-15-28-38(36,6)7)17-11-12-18-32(2)20-14-22-34(4)25-27-37(41)40(10)30-16-29-39(40,8)9/h11-14,17-22,24-27H,15-16,23,28-30H2,1-10H3/b12-11+,19-13+,20-14+,26-24+,27-25+,31-17+,32-18+,33-21+,34-22+/t40-/m0/s1
SMILES (Click to copy)
C1C(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/C([C@]2(C)CCC[C@@]2(C)C)=O)=C(C)CC1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
41
Rings
2
Aromatic Rings
Rotatable Bonds
11
Van der Waals Molecular Volume
655.59
Topological Polar Surface Area
17.07
Hydrogen Bond Donors
Hydrogen Bond Acceptors
1
logP
11.86
Molar Refractivity
181.81
Admin
Created at
17th Nov 2021
Updated at
10th Jan 2022