Structure Database (LMSD)
Common Name
7,8-Didehydrodeepoxysalmoxanthin
Systematic Name
(3R,3'S,6'R)-7,8-Didehydro-β,ε-carotene-3,3',6'-triol
Synonyms
- Gobiusxanthin
3D model of 7,8-Didehydrodeepoxysalmoxanthin
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
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Oncorhynchus keta
(#8018)
Actinopteri
(#186623)
Salmoxanthin, deepoxysalmoxanthin, and 7,8-didehydrodeepoxysalmoxanthin from the Salmon Oncorhynchus keta.,
J Nat Prod, 2001
J Nat Prod, 2001
Pubmed ID:
11325236
DOI:
10.1021/np0004294
String Representations
InChiKey (Click to copy)
HBQMPUHSZHRZGF-SYVHPFSVSA-N
InChi (Click to copy)
InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-37-33(5)25-35(41)27-38(37,7)8)15-11-12-16-30(2)18-14-20-32(4)23-24-40(43)34(6)26-36(42)28-39(40,9)10/h11-20,23-24,26,35-36,41-43H,25,27-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t35-,36-,40+/m1/s1
SMILES (Click to copy)
C1(=C(C)C[C@@H](O)C[C@@]1(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@]1(O)C(C)=C[C@@H](O)C[C@@]1(C)C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
43
Rings
2
Aromatic Rings
0
Rotatable Bonds
8
Van der Waals Molecular Volume
670.53
Topological Polar Surface Area
60.69
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
3
logP
9.82
Molar Refractivity
185.73
Admin
Created at
-
Updated at
5th Mar 2021