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Entry
CA00223                                                            

Classification
Carotenoid Name
18'-Hydroxytorulene;
Myxocoxanthin
IUPAC name 3',4'-Didehydro-beta,psi-caroten-18'-ol
Formula
C40H54O
Molecular Weight 
550.832 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13
Number of
conjugated multiple bonds 
13
Isomers 
InChI
InChI=1S/C40H54O/c1-32(2)17-12-26-38(31-41)27-15-24-35(5)22-13-20-33(3)18-10-11-19-34(4)21-14-23-36(6)28-29-39-37(7)25-16-30-40(39,8)9/h10-15,17-24,26-29,41H,16,25,30-31H2,1-9H3/b11-10+,20-13+,21-14+,24-15+,26-12+,29-28+,33-18+,34-19+,35-22+,36-23+,38-27-
InChIKey
KOOCNDCXBAIOHI-QTYVSJNWSA-N
Canonical SMILES
OC/C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)\C)\C)/C=C/C=C(C)C
XLogP
12.737
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
1
LipinskiFailures
2
Complexity of molecule
0.063
Number of heavy atoms
41
TPSA
(Topological Polar Surface Area) 
20.230 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
    19359-96-7
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