Structure Database (LMSD)

OH S HO O O O
Common Name
Zeaxanthin sulfate
Systematic Name
(3R,3'R)-3'-Hydroxy-β,β-carotene-3-yl sulphate
Synonyms
LM ID
LMPR01070681
Formula
C40H56O5S
Exact Mass
Calculate m/z
648.384847
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)
ABKDBEBLARQBCS-QAYBQHTQSA-N
InChi (Click to copy)
InChI=1S/C40H56O5S/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(28-40(38,9)10)45-46(42,43)44/h11-24,35-36,41H,25-28H2,1-10H3,(H,42,43,44)/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1
SMILES (Click to copy)
C1C(C)(C)C(/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)=C(C)C[C@H]1OS(=O)(=O)O

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Qipengyuania flava (#192812)
Alphaproteobacteria (#28211)
Sulfur-Containing Carotenoids from A Marine Coral Symbiont Erythrobacter flavus Strain KJ5.,
Mar Drugs, 2019
Pubmed ID: 31212714

Other Databases

Carotenoid ID
CA01224

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 2
Aromatic Rings
Rotatable Bonds 12
Van der Waals Molecular Volume 709.26
Topological Polar Surface Area 83.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 12.20
Molar Refractivity 195.52

Admin

Created at
17th Nov 2021
Updated at
2nd Dec 2021