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Entry
CA00359                                                            

Classification
Carotenoid Name
Caloxanthin 3-sulphate
IUPAC name Sodium (3R,2'R,3'R)-2',3'-Dihydroxy-beta,beta-carotene-3-yl sulphate
Formula
C40H56O6S.Na
Molecular Weight 
687.908 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11
Number of
conjugated multiple bonds 
11
Isomers 
InChI
InChI=1S/C40H56O6S.Na/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(27-39(35,7)8)46-47(43,44)45)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)26-37(41)38(42)40(36,9)10;/h11-24,34,37-38,41-42H,25-27H2,1-10H3,(H,43,44,45);/q;+1/p-1/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+;/t34-,37-,38+;/m1./s1
InChIKey
AXDZWWKDOBRIIH-BJIDNJDDSA-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[C@H](CC1(C)C)OS(=O)(=O)[O-])\C.[Na]
XLogP
8.033
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
6
LipinskiFailures
2
Complexity of molecule
0.294
Number of heavy atoms
47
TPSA
(Topological Polar Surface Area) 
115.270 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
    137813-38-8
    Links to other DB
    LipidBank: VCA1066

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