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Entry
CA00023                                                            

Classification
Carotenoid Name
OH-Diaponeurosporene glucoside ester
IUPAC name 5-[(6-O-Acyl-beta-D-glucopyranosyl)oxy]-5,6,7,8-tetrahydro-4,4'-diapocarotene
Formula
C40H60O7
Molecular Weight 
652.88 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9
Number of
conjugated multiple bonds 
9
Isomers 
InChI
InChI=1S/C40H60O7/c1-10-17-35(41)45-28-34-36(42)37(43)38(44)39(46-34)47-40(8,9)27-16-26-33(7)25-15-23-31(5)20-12-11-19-30(4)22-14-24-32(6)21-13-18-29(2)3/h11-15,18-25,34,36-39,42-44H,10,16-17,26-28H2,1-9H3/b12-11+,21-13+,22-14+,23-15+,30-19+,31-20+,32-24+,33-25+/t34-,36-,37+,38-,39+/m1/s1
InChIKey
CAISIFYSRIYZSH-RJKASWSJSA-N
Canonical SMILES
CCCC(=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)\C)\C)/C)/C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
XLogP
9.901
Hydrogen Bond donors
(Lipinski's definition)
3
Hydrogen Bond Acceptors
(Lipinski's definition)
7
LipinskiFailures
2
Complexity of molecule
0.056
Number of heavy atoms
47
TPSA
(Topological Polar Surface Area) 
105.450 Å2
Source organisms
Streptococcus faecium UNH 564P (Ref.70) - Firmicutes - Bacilli
Streptococcus faecium (Ref.133) - Firmicutes - Bacilli
Staphylococcus aureus (Ref.133) - Firmicutes - Bacilli
References
  • Ref.70 : Davies, Brian H.; Taylor, Richard F., Canadian Journal of Biochemistry (1982), 60(6), 684-92., "The biosynthesis of triterpenoid carotenoids in Streptococcus faecium UNH 564P".
  • Ref.133 : Richard, F. Taylor, Microbiological Reviews, Spet. 1984, pp. 181-198, "Bacterial Triterpenoids".
  • CAS
    593288-23-4?
    Links to other DB
    LipidBank: VCA1142
    ProCarDB: C0824

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