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Entry
CA00272                                                            

Classification
Carotenoid Name
1'-Hydroxy-4-keto-γ-carotene glucoside mycolic acid ester;
1'-OH-4-Keto-γ-carotene glucoside mycolic acid ester;
1'-Hydroxy-4-keto-gamma-carotene glucoside mycolic acid ester;
1'-OH-4-Keto-gamma-carotene glucoside mycolic acid ester
IUPAC name 1'-[(6-O-Mycoloyl-beta-D-glucopyranosyl)oxy]-1',2'-dihydro-beta,psi-caroten-4-one
Formula
C60H90O9
Molecular Weight 
955.32 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12 including one ketone (12 in total)
Number of
conjugated multiple bonds 
12 including one ketone (12 in total)
Isomers 
InChI
InChI=1S/C60H90O9/c1-13-15-31-49(52(62)35-33-48-39-47(48)14-2)57(66)67-40-53-54(63)55(64)56(65)58(68-53)69-60(11,12)37-21-30-44(6)28-19-27-43(5)26-18-24-41(3)22-16-17-23-42(4)25-20-29-45(7)32-34-50-46(8)51(61)36-38-59(50,9)10/h16-20,22-29,32,34,47-49,52-56,58,62-65H,13-15,21,30-31,33,35-40H2,1-12H3/b17-16+,24-18+,25-20+,27-19+,34-32+,41-22+,42-23+,43-26+,44-28+,45-29+/t47?,48?,49?,52?,53-,54-,55+,56-,58+/m1/s1
InChIKey
PBOBAMMZTCMDEY-BZYGPAKWSA-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)C(=O)CCC2(C)C)\C)\C)/C)/C)/C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O)C(CCC1CC1CC)O
XLogP
15.104
Hydrogen Bond donors
(Lipinski's definition)
4
Hydrogen Bond Acceptors
(Lipinski's definition)
9
LipinskiFailures
2
Complexity of molecule
0.296
Number of heavy atoms
69
TPSA
(Topological Polar Surface Area) 
142.750 Å2
Source organisms

References

CAS
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Links to other DB
LipidBank: VCA1093

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