Structure Database (LMSD)
Common Name
Cucumariaxanthin B
Systematic Name
(5S,6S,4'S,5'S,6'S)-(9Z,9'Z)-4'-hydroxy-5,6,5',6'-tetrahydro-β,β-caroten-4-one
Synonyms
3D model of Cucumariaxanthin B
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)
LKHTYVDWRPTSBR-OBHFRCHUSA-N
InChi (Click to copy)
InChI=1S/C42H60O2/c1-31(20-15-21-33(3)19-13-14-24-37-35(5)39(43)27-29-41(37,7)8)17-11-12-18-32(2)22-16-23-34(4)25-26-38-36(6)40(44)28-30-42(38,9)10/h11-26,35-39,43H,27-30H2,1-10H3/b12-11+,19-13+,20-15+,22-16+,24-14+,26-25+,31-17+,32-18+,33-21-,34-23-/t35-,36-,37-,38-,39-/m0/s1
SMILES (Click to copy)
C1C(C)(C)[C@@H](/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@H]2[C@H](C)[C@@H](O)CCC2(C)C)[C@H](C)C(=O)C1
References
Comments
Imported from http://carotenoiddb.jp/
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Cucumaria
(#28832)
Holothuroidea
(#7705)
Novel marine di-Z-carotenoids: cucumariaxanthins A, B, and C from the sea cucumber Cucumaria japonica.,
J Nat Prod, 1996
J Nat Prod, 1996
Pubmed ID:
8984150
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
44
Rings
2
Aromatic Rings
Rotatable Bonds
11
Van der Waals Molecular Volume
698.98
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
11.47
Molar Refractivity
192.73
Admin
Created at
17th Nov 2021
Updated at
14th Dec 2021