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Entry
CA00243                                                            

Classification
Carotenoid Name
Myxobactone ester;
Keto-myxocoxanthin glucoside ester
IUPAC name 1'-(6-O-Acyl-beta-D-Glucopyranosyloxy)-3',4'-didehydro-1',2'-dihydro-beta,psi-caroten-4-one
Formula
C50H70O8
Molecular Weight 
799.06 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13 including one ketone (13 in total)
Number of
conjugated multiple bonds 
13 including one ketone (13 in total)
Isomers 
InChI
InChI=1S/C50H70O8/c1-12-19-44(52)56-34-43-45(53)46(54)47(55)48(57-43)58-50(10,11)32-18-28-38(5)26-16-25-37(4)24-15-22-35(2)20-13-14-21-36(3)23-17-27-39(6)29-30-41-40(7)42(51)31-33-49(41,8)9/h13-18,20-30,43,45-48,53-55H,12,19,31-34H2,1-11H3/b14-13+,22-15+,23-17+,25-16+,28-18+,30-29+,35-20+,36-21+,37-24+,38-26+,39-27+/t43-,45-,46+,47-,48+/m1/s1
InChIKey
ADYUNXCBEWBTSU-GOUDISGXSA-N
Canonical SMILES
CCCC(=O)OC[C@H]1O[C@@H](OC(C/C=C/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
XLogP
11.490
Hydrogen Bond donors
(Lipinski's definition)
3
Hydrogen Bond Acceptors
(Lipinski's definition)
8
LipinskiFailures
2
Complexity of molecule
0.289
Number of heavy atoms
58
TPSA
(Topological Polar Surface Area) 
122.520 Å2
Source organisms
Myxococcus sp. MY-18 (Ref.363) - Deltaproteobacteria: fruiting gliding myxobacterium isoloated from Lake Sediment
References
  • Ref.363 : S. Takaichi, H. Yazawa, and Yoko Yamamoto, Biosci.Biotech.Biochem., 59 (3),464-468,1995, "Carotenoidsof the Fruiting Gliding Myxobacterium, Myxococeus sp. MY-18, Isolated from Lake Sediment: Accumulation of Phyteene and Keto-myxocoxanthin Glucoside Ester".
  • CAS
    -
    Links to other DB
    LipidBank: VCA1187
    ProCarDB: C0831

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