Structure Database (LMSD)

Common Name
Bastaxanthin B2
Systematic Name
(3R,5'S)-19-hydroxy-3',6'-dioxo-7,8-didehydro-β,kappa-caroten-3-yl sulphate
Synonyms
  • 16'-Deoxybastaxanthol 3-O-sulfate
LM ID
LMPR01071026
Formula
C40H52O7S
Exact Mass
Calculate m/z
676.343377
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)
RNPCWVLTIYPRFV-WOPQSPDHSA-N
InChi (Click to copy)
InChI=1S/C40H52O7S/c1-29(16-12-17-31(3)20-23-37(43)40(9)26-34(42)25-39(40,7)8)14-10-11-15-30(2)18-13-19-33(28-41)21-22-36-32(4)24-35(27-38(36,5)6)47-48(44,45)46/h10-20,23,35,41H,24-28H2,1-9H3,(H,44,45,46)/b11-10+,16-12+,18-13+,23-20+,29-14+,30-15+,31-17+,33-19-/t35-,40+/m1/s1
SMILES (Click to copy)
[C@@]1(C(=O)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\CO)/C#CC2C(C)(C)C[C@H](OS(O)(=O)=O)CC=2C)(C)CC(=O)CC1(C)C

Other Databases

PubChem CID
102276213
Carotenoid ID
CA00754

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 2
Aromatic Rings
Rotatable Bonds 12
Van der Waals Molecular Volume 721.56
Topological Polar Surface Area 117.97
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 10.08
Molar Refractivity 194.96

Admin

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