Structure Database (LMSD)

Common Name
Bastaxanthin C2
Systematic Name
19,3'-dihydroxy-6'-oxo-7,8-didehydro-β,kappa-caroten-3-yl sulphate
Synonyms
LM ID
LMPR01071027
Formula
C38H52O7S
Exact Mass
Calculate m/z
652.343377
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)
ISUWWMWGOAXMCS-VMPJPWPLSA-N
InChi (Click to copy)
InChI=1S/C38H52O7S/c1-27(16-12-18-29(3)35(41)38(9)24-32(40)23-37(38,7)8)14-10-11-15-28(2)17-13-19-31(26-39)20-21-34-30(4)22-33(25-36(34,5)6)45-46(42,43)44/h10-19,32-33,39-40H,22-26H2,1-9H3,(H,42,43,44)/b11-10+,16-12+,17-13+,27-14+,28-15+,29-18+,31-19-/t32-,33+,38-/m0/s1
SMILES (Click to copy)
[C@@]1(C)(C[C@@H](O)CC1(C)C)C(=O)/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
CA00764

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 2
Aromatic Rings
Rotatable Bonds 11
Van der Waals Molecular Volume 692.24
Topological Polar Surface Area 121.13
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 9.61
Molar Refractivity 187.33

Admin

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