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Entry
CA00368                                                            

Classification
Carotenoid Name
Ophioxanthin
IUPAC name Disodium 3,3'-dihydroxy-5,6,5',6'-tetrahydro-beta,beta-carotene-4,4'-diyl disulphate
Formula
C40H60O10S2.2Na
Molecular Weight 
788.01 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9
Number of
conjugated multiple bonds 
9
Isomers 
InChI
InChI=1S/C40H60O10S2.2Na/c1-27(17-13-19-29(3)21-23-33-31(5)37(49-51(43,44)45)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(50-52(46,47)48)36(42)26-40(34,9)10;;/h11-24,31-38,41-42H,25-26H2,1-10H3,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+;;/t31?,32?,33?,34?,35?,36?,37-,38?;;/m0../s1
InChIKey
DSWSSPBIMMONHE-ZDCUWDEVSA-L
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1C(C)[C@H](OS(=O)(=O)[O-])C(CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C1C(C)C(OS(=O)(=O)[O-])C(CC1(C)C)O)\C.[Na].[Na+]
XLogP
8.534
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
10
LipinskiFailures
2
Complexity of molecule
0.273
Number of heavy atoms
52
TPSA
(Topological Polar Surface Area) 
190.080 Å2
Source organisms

References

CAS
96928-49-3
Links to other DB
LipidBank: VCA1150

   Search other references with Google Scholar