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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   
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
InChI=1S/C40H54O7S.Na/c1-27(17-13-19-29(3)21-23-33-31(5)25-35(41)38(43)40(33,9)10)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)37(42)36(26-39(34,7)8)47-48(44,45)46;/h11-24,35-36,38,41,43H,25-26H2,1-10H3,(H,44,45,46);/q;+1/p-1/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+;/t35-,36+,38+;/m1./s1
InChIKey
VFDIPAPSSIJADT-HTJRZGCKSA-M
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C[C@H]([C@@H](C1(C)C)O)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)[C@H](CC1(C)C)OS(=O)(=O)[O-])\C.[Na]
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
Source organisms
Erythrobacter longus (Ref.434) - Alphaproteobacteria: marine anoxygenic phototroph with BChl a
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".
  • CAS
    137822-64-1
    Links to other DB
    LipidBank: VCA1065
    ProCarDB: C0322

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