Structure Database (LMSD)

Common Name
Bastaxanthin D
Systematic Name
(3R,1'R,3'R,5'R)-19,3',17'-trihydroxy-6'-oxo-7,8-didehydro-β,kappa-caroten-3-yl sulphate
Synonyms
LM ID
LMPR01071028
Formula
C40H54O8S
Exact Mass
Calculate m/z
694.353942
Status
Curated
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)
DSGSGIIMJDPFGB-QMWXEKJBSA-N
InChi (Click to copy)
InChI=1S/C40H54O8S/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/h9-19,22,34-35,41-43H,23-28H2,1-8H3,(H,45,46,47)/b10-9+,15-11+,17-12+,22-19+,29-13+,30-14+,31-16+,33-18-/t34-,35+,39-,40-/m0/s1
SMILES (Click to copy)
[C@@]1(C)(C[C@@H](O)C[C@@]1(C)CO)C(=O)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\CO)/C#CC1C(C)(C)C[C@H](OS(O)(=O)=O)CC=1C

Other Databases

Carotenoid ID
CA00757

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 2
Aromatic Rings
Rotatable Bonds 13
Van der Waals Molecular Volume 732.99
Topological Polar Surface Area 141.36
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 9.42
Molar Refractivity 198.37

Admin

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