Structure Database (LMSD)
Common Name
(8R,8'R)-Auroxanthin
Systematic Name
(3S,5R,8R,3'S,5'R,8'R)-5,8:5',8'-Diepoxy-5,8,5',8'-tetrahydro-β,β-carotene-3,3'-diol
Synonyms
3D model of (8R,8'R)-Auroxanthin
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)
YLUSVJDFTAATNS-NXPBQRLPSA-N
InChi (Click to copy)
InChI=1S/C40H56O4/c1-27(17-13-19-29(3)33-21-35-37(5,6)23-31(41)25-39(35,9)43-33)15-11-12-16-28(2)18-14-20-30(4)34-22-36-38(7,8)24-32(42)26-40(36,10)44-34/h11-22,31-34,41-42H,23-26H2,1-10H3/b12-11+,17-13+,18-14+,27-15+,28-16+,29-19+,30-20+/t31-,32-,33+,34+,39+,40+/m0/s1
SMILES (Click to copy)
C1C(C)(C)C2=C[C@@H](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@@H]1O[C@@]2(C)C(C(C)(C)C[C@H](O)C2)=C1
References
Comments
Imported from http://carotenoiddb.jp/
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Rosa foetida
(#74629)
Magnoliopsida
(#3398)
Eine Neuuntersuchung der Carotinoide aus Rosa foetida: Struktur von 12 neuen Carotinoiden; stereoisomere Luteoxanthine, Auroxanthine, Latoxanthine und Latochrome,
Helv Chim Acta, 1984
Helv Chim Acta, 1984
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
44
Rings
4
Aromatic Rings
Rotatable Bonds
8
Van der Waals Molecular Volume
662.52
Topological Polar Surface Area
63.06
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
10.69
Molar Refractivity
186.29
Admin
Created at
17th Nov 2021
Updated at
10th Dec 2021