Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA00216   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA00216                                                            

Classification
Carotenoid Name
1'-Hydroxy-γ-carotene glucoside mycolic acid ester;
1'-OH-γ-Carotene glucoside mycolic acid ester;
1'-Hydroxy-gamma-carotene glucoside mycolic acid ester;
1'-OH-gamma-Carotene glucoside mycolic acid ester
IUPAC name 1'-[(6-O-Mycoloyl-beta-D-glucopyranosyl)oxy]-1',2'-dihydro-beta,psi-carotene
Formula
C57H88O8
Molecular Weight 
901.274 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/C57H88O8/c1-13-15-34-47(49(58)35-16-14-2)54(62)63-40-50-51(59)52(60)53(61)55(64-50)65-57(11,12)39-22-32-44(6)30-20-29-43(5)28-19-26-41(3)24-17-18-25-42(4)27-21-31-45(7)36-37-48-46(8)33-23-38-56(48,9)10/h17-21,24-31,36-37,47,49-53,55,58-61H,13-16,22-23,32-35,38-40H2,1-12H3/b18-17+,26-19+,27-21+,29-20+,37-36+,41-24+,42-25+,43-28+,44-30+,45-31+/t47?,49?,50-,51-,52+,53-,55+/m1/s1
InChIKey
KKWZESFEZDVYEI-VFMUHTPASA-N
Canonical SMILES
CCCCC(C(=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)C(CCCC)O
XLogP
15.832
Hydrogen Bond donors
(Lipinski's definition)
4
Hydrogen Bond Acceptors
(Lipinski's definition)
8
LipinskiFailures
2
Complexity of molecule
0.242
Number of heavy atoms
65
TPSA
(Topological Polar Surface Area) 
125.680 Å2
Source organisms

References

CAS
-
Links to other DB
LipidBank: VCA1088

   Search other references with Google Scholar