Carotenoids obi
All carotenoids     All organisms   Feedback
Search similar carotenoids
Carotenoids DB          Carotenoids DB: CA00229   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA00229                                                            

Classification
Carotenoid Name
Myxobactin
IUPAC name 1'-Glucosyloxy-3,4,3',4'-tetrahydro-1',2'-dihydro-beta,psi-carotene
Formula
C46H64O6
Molecular Weight 
712.972 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13
Number of
conjugated multiple bonds 
13
Isomers 
  • Constitutional isomer: CA00713, CA00558
  • InChI
    InChI=1S/C46H64O6/c1-33(18-11-12-19-34(2)21-15-25-37(5)28-29-39-38(6)27-17-30-45(39,7)8)20-13-22-35(3)23-14-24-36(4)26-16-31-46(9,10)52-44-43(50)42(49)41(48)40(32-47)51-44/h11-29,40-44,47-50H,30-32H2,1-10H3/b12-11+,20-13+,21-15+,23-14+,26-16+,29-28+,33-18+,34-19+,35-22+,36-24+,37-25+/t40-,41-,42+,43-,44+/m1/s1
    InChIKey
    SAMDWZZPFXLYCV-GUYCTAOJSA-N
    Canonical SMILES
    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=CCC2(C)C)\C)\C)/C)/C)/C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
    XLogP
    12.216
    Hydrogen Bond donors
    (Lipinski's definition)
    4
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    6
    LipinskiFailures
    2
    Complexity of molecule
    0.319
    Number of heavy atoms
    52
    TPSA
    (Topological Polar Surface Area) 
    99.380 Å2
    Source organisms
    Stigmatella aurantiaca (Ref.645) - Deltaproteobacteria: myxobacterium
    References
  • Ref.645 : Hans Kleinig, Hans Reichenbach, Hans Achenbach, 1970, Archiv für Mikrobiologie, Volume 74, Issue 3, pp 223–234, "Carotenoid pigments of Stigmatella aurantiaca (Myxobacterales)".
  • CAS
    31159-60-1
    Links to other DB
    ProCarDB: C0679

       Search other references with Google Scholar