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Entry
CA00538                                                            

Classification
Carotenoid Name
Fucoxanthinol 3'-sulphate
IUPAC name Sodium (3S,5R,6R,3'S,5'R,6'S)-5',6'-epoxy-5,3'-dihydroxy-8-oxo-6,7-didehydro-5,6,5',6',7',8'-hexahydro-beta,beta-caroten-3-yl sulphate
Formula
C40H56O8S.Na
Molecular Weight 
719.908 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9 including one ketone (9 in total)
Number of
conjugated multiple bonds 
9 including one ketone (9 in total)
Isomers 
InChI
InChI=1S/C40H56O8S.Na/c1-28(17-13-18-30(3)21-22-35-36(5,6)25-33(26-38(35,9)43)47-49(44,45)46)15-11-12-16-29(2)19-14-20-31(4)34(42)27-40-37(7,8)23-32(41)24-39(40,10)48-40;/h11-21,32-33,41,43H,23-27H2,1-10H3,(H,44,45,46);/q;+1/p-1/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+;/t22-,32-,33-,38+,39+,40-;/m0./s1
InChIKey
KYHXLQZYGFABKU-RTQZUXBASA-M
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OS(=O)(=O)[O-])\C.[Na]
XLogP
7.837
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
8
LipinskiFailures
2
Complexity of molecule
0.298
Number of heavy atoms
49
TPSA
(Topological Polar Surface Area) 
144.870 Å2
Source organisms

References

CAS
213015-32-8, 741657-60-3
Links to other DB
LipidBank: VCA1153

   Search other references with Google Scholar