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Entry
CA00521                                                            
Classification
Carotenoid Name
Erythroxanthin sulphate;
Erythroxanthin 3-sulfate
IUPAC name Sodium (3S,2'R,3'R)-2',3'-dihydroxy-4-oxo-beta,beta-caroten-3-yl-sulphate
Formula
C40H54O7S.Na
Molecular Weight 
701.892 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12 including one ketone (12 in total)
Number of
conjugated multiple bonds 
12 including one ketone (12 in total)
Isomers 
InChI

InChIKey

Canonical SMILES

XLogP
7.170
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
7
LipinskiFailures
2
Complexity of molecule
0.297
Number of heavy atoms
48
TPSA
(Topological Polar Surface Area) 
132.340 Å2
Reaction
Pathway
Major carotenoid information
Dominant carotenoid in Erythrobacter longus. (Ref.756)
Minor carotenoid information

Source organisms
Erythrobacter longus (Ref.434, Ref.756) - Alphaproteobacteria: marine anoxygenic phototroph with BChl a (Alphaproteobacteria - Erythrobacteraceae)
References
  • Ref.434: Shinichi Takaichi, Kazuo Furihata, Jun-ichi Ishidsu, Keizo Shimada, Phytochemistry, Volume 30, Issue 10, 1991, Pages 3411-3415, "Carotenoid sulphates from the aerobic photosynthetic bacterium, Erythrobacter longus".
  • Ref.756: Edi Setiyono, Heriyanto, Delianis Pringgenies, Yuzo Shioi, Yu Kanesaki, Koichiro Awai 4 and Tatas Hardo Panintingjati Brotosudarmo, Mar. Drugs 2019, 17, 349, “Sulfur-Containing Carotenoids from A Marine Coral Symbiont Erythrobacter flavus Strain KJ5”, doi:10.3390/md17060349.
    • CAS
    137822-64-1
    Links to other DB
    LipidBank: VCA1065
    ProCarDB: C0322

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