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Entry
CA00017                                                            

Classification
Carotenoid Name
4-(D-Glucopyranosyloxy)-4,4'-diaponeurosporene
IUPAC name 4-(D-Glucopyranosyloxy)-7',8'-dihydro-4,4'-diapo-psi,psi-carotene
Formula
C36H52O6
Molecular Weight 
580.776 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/C36H52O6/c1-26(2)14-10-17-29(5)20-11-18-27(3)15-8-9-16-28(4)19-12-21-30(6)22-13-23-31(7)25-41-36-35(40)34(39)33(38)32(24-37)42-36/h8-9,11-16,18-23,32-40H,10,17,24-25H2,1-7H3/b9-8+,18-11+,19-12+,22-13+,27-15+,28-16+,29-20+,30-21+,31-23+/t32-,33-,34+,35-,36-/m1/s1
InChIKey
WOTSVDYWYPZSJS-ZRDUHDQWSA-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(/CCC=C(C)C)\C)\C)/C)/C)/C)[C@@H]([C@H]([C@@H]1O)O)O
XLogP
7.995
Hydrogen Bond donors
(Lipinski's definition)
4
Hydrogen Bond Acceptors
(Lipinski's definition)
6
LipinskiFailures
2
Complexity of molecule
0.064
Number of heavy atoms
42
TPSA
(Topological Polar Surface Area) 
99.380 Å2
Source organisms
Streptococcus faecium UNH 564P (Ref.70, Ref.71) - 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.71 : Taylor, Richard F.; Davies, Brian H., Biochemical Journal (1976), 153(2), 233-9., "Triterpenoid carotenoids and related lipids. Triterpenoid carotenoid aldehydes from Streptococcus faecium UNH 564P".
  • CAS
    53872-55-2
    Links to other DB
    KNApSAcK: C00023139
    LipidBank: VCA1201

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