Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA00367   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA00367                                                            

Classification
Carotenoid Name

IUPAC name Potassium (2R,2'R,3R,3'R)-2,2',3,3'-Tetrahydroxy-beta,beta-caroten-3-yl sulphate
Formula
C40H56O7S.K
Molecular Weight 
720.018 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/C40H56O7S.K/c1-27(17-13-19-29(3)21-23-33-31(5)25-35(41)37(42)39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)26-36(47-48(44,45)46)38(43)40(34,9)10;/h11-24,35-38,41-43H,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-,37+,38+;/m1./s1
InChIKey
JIZSLFFVZBMTMF-REIIZZLTSA-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]([C@@H](C1(C)C)O)OS(=O)(=O)[O-])\C.[K]
XLogP
6.799
Hydrogen Bond donors
(Lipinski's definition)
3
Hydrogen Bond Acceptors
(Lipinski's definition)
7
LipinskiFailures
2
Complexity of molecule
0.291
Number of heavy atoms
48
TPSA
(Topological Polar Surface Area) 
135.500 Å2
Source organisms

References

CAS
189347-84-0
Links to other DB

   Search other references with Google Scholar