Structure Database (LMSD)
Common Name
Tobiraxanthin A3
Systematic Name
(3S,3'S)-3,3'-dihydroxy-5,6,5',6'-diseco-β,β-carotene-5,6,5',6'-tetraone-dilaurate
Synonyms
3D model of Tobiraxanthin A3
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)
YBROMIZOJXNWSO-RCKPQAPXSA-N
InChi (Click to copy)
InChI=1S/C64H100O8/c1-13-15-17-19-21-23-25-27-29-41-61(69)71-57(47-55(7)65)49-63(9,10)59(67)45-43-53(5)39-33-37-51(3)35-31-32-36-52(4)38-34-40-54(6)44-46-60(68)64(11,12)50-58(48-56(8)66)72-62(70)42-30-28-26-24-22-20-18-16-14-2/h31-40,43-46,57-58H,13-30,41-42,47-50H2,1-12H3/b32-31+,37-33+,38-34+,45-43+,46-44+,51-35+,52-36+,53-39+,54-40+/t57-,58-/m1/s1
SMILES (Click to copy)
CC(=O)C[C@@H](OC(=O)CCCCCCCCCCC)CC(C)(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(=O)C(C)(C)C[C@H](OC(=O)CCCCCCCCCCC)CC(=O)C)\C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
72
Rings
Aromatic Rings
Rotatable Bonds
44
Van der Waals Molecular Volume
1146.48
Topological Polar Surface Area
120.88
Hydrogen Bond Donors
Hydrogen Bond Acceptors
8
logP
17.72
Molar Refractivity
302.61
Admin
Created at
17th Nov 2021
Updated at
20th Dec 2021