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Entry
CA00215                                                            

Classification
Carotenoid Name
1'-Hydroxy-γ-carotene glucoside ester;
1'-OH-γ-Carotene glucoside ester;
1'-Hydroxy-gamma-carotene glucoside ester;
1'-OH-gamma-Carotene glucoside ester
IUPAC name 1'-[(6-O-Acyl-beta-D-glucopyranosyl)oxy]-1',2'-dihydro-beta,psi-carotene
Formula
C50H74O7
Molecular Weight 
787.092 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/C50H74O7/c1-12-20-44(51)55-35-43-45(52)46(53)47(54)48(56-43)57-50(10,11)34-18-29-39(5)27-16-26-38(4)25-15-23-36(2)21-13-14-22-37(3)24-17-28-40(6)31-32-42-41(7)30-19-33-49(42,8)9/h13-17,21-28,31-32,43,45-48,52-54H,12,18-20,29-30,33-35H2,1-11H3/b14-13+,23-15+,24-17+,26-16+,32-31+,36-21+,37-22+,38-25+,39-27+,40-28+/t43-,45-,46+,47-,48+/m1/s1
InChIKey
PATYWYIXFHUKCT-JIJYFAOASA-N
Canonical SMILES
CCCC(=O)OC[C@H]1O[C@@H](OC(CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C)CCCC2(C)C)\C)\C)/C)/C)/C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
XLogP
13.577
Hydrogen Bond donors
(Lipinski's definition)
3
Hydrogen Bond Acceptors
(Lipinski's definition)
7
LipinskiFailures
2
Complexity of molecule
0.282
Number of heavy atoms
57
TPSA
(Topological Polar Surface Area) 
105.450 Å2
Source organisms

References

CAS
-
Links to other DB
KEGG COMPOUND: C15864
LipidBank: VCA1087

   Search other references with Google Scholar