Structure Database (LMSD)

O OH S O O HO O OH O HO
Common Name
Bastaxanthin F
Systematic Name
(3R,1'R,3'R,5'R)-19,3'-dihydroxy-6'-oxo-3-sulphato-7,8-didehydro-β,kappa-caroten-17'-oate
Synonyms
LM ID
LMPR01071031
Formula
C40H52O9S
Exact Mass
Calculate m/z
708.333207
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
VSAXSJHZULVGMG-IMVDZERRSA-N
InChi (Click to copy)
InChI=1S/C40H52O9S/c1-28(15-11-16-30(3)19-22-36(43)39(7)24-33(42)25-40(39,8)37(44)45)13-9-10-14-29(2)17-12-18-32(27-41)20-21-35-31(4)23-34(26-38(35,5)6)49-50(46,47)48/h9-19,22,33-34,41-42H,23-27H2,1-8H3,(H,44,45)(H,46,47,48)/b10-9+,15-11+,17-12+,22-19+,28-13+,29-14+,30-16+,32-18-/t33-,34-,39+,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)C[C@@H](O)C[C@@]1(C)C(=O)O

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

Other Databases

Carotenoid ID
CA00767

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 2
Aromatic Rings
Rotatable Bonds 13
Van der Waals Molecular Volume 739.14
Topological Polar Surface Area 158.43
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 9.23
Molar Refractivity 198.43

Admin

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