Structure Database (LMSD)

Common Name
Bastaxanthin B
Systematic Name
(3R,1'R,5'R)--19-hydroxy-3',6',17'-trioxo-7,8-didehydro-β,kappa-caroten-3-yl sulphate
Synonyms
  • Bastaxanthol 3-O-sulfate
LM ID
LMPR01071025
Formula
C40H52O8S
Exact Mass
Calculate m/z
692.338292
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Ianthella basta (#375146)
Demospongiae (#6042)
10.1016/0305-1978(83)90064-9,
Biochem System Ecol, 1983

String Representations

InChiKey (Click to copy)
POVGTPNNFOCBMX-GKQBOKSFSA-N
InChi (Click to copy)
InChI=1S/C40H52O8S/c1-29(15-11-16-31(3)19-22-37(44)40(8)25-34(43)24-39(40,7)28-42)13-9-10-14-30(2)17-12-18-33(27-41)20-21-36-32(4)23-35(26-38(36,5)6)48-49(45,46)47/h9-19,22,35,41-42H,23-28H2,1-8H3,(H,45,46,47)/b10-9+,15-11+,17-12+,22-19+,29-13+,30-14+,31-16+,33-18-/t35-,39+,40+/m1/s1
SMILES (Click to copy)
C(/CO)(\C#CC1C(C)(C)C[C@H](OS(O)(=O)=O)CC=1C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C([C@]1(C)CC(=O)C[C@]1(CO)C)=O

Other Databases

PubChem CID
102075843
Carotenoid ID
CA00763

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 2
Aromatic Rings
Rotatable Bonds 13
Van der Waals Molecular Volume 730.35
Topological Polar Surface Area 138.20
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 8
logP 9.34
Molar Refractivity 196.86

Admin

Created at
17th Nov 2021
Updated at
10th Jan 2022