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Entry
CA00933                                                            

Classification
Carotenoid Name
C.p.450 glucoside
IUPAC name (2R,2'R)-2-[(4-beta-D-Glucopyranosyloxy)-3-methylbut-2-enyl]-2'-[(4-hydroxy)-3-methylbut-2-enyl]-beta,beta-carotene
Formula
C56H82O7
Molecular Weight 
867.216 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11
Number of
conjugated multiple bonds 
11
Isomers 
InChI
InChI=1S/C56H82O7/c1-38(19-15-21-40(3)25-33-48-44(7)27-31-46(55(48,9)10)29-23-42(5)35-57)17-13-14-18-39(2)20-16-22-41(4)26-34-49-45(8)28-32-47(56(49,11)12)30-24-43(6)37-62-54-53(61)52(60)51(59)50(36-58)63-54/h13-26,33-34,46-47,50-54,57-61H,27-32,35-37H2,1-12H3/b14-13+,19-15+,20-16+,33-25+,34-26+,38-17+,39-18+,40-21+,41-22+,42-23+,43-24+/t46-,47-,50+,51+,52-,53+,54+/m0/s1
InChIKey
UCVXTUCEDYVMOY-BTPWPWNQSA-N
Canonical SMILES
OC/C(=C/C[C@H]1CCC(=C(C1(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CC[C@@H](C1(C)C)C/C=C(/CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)\C)\C)\C)/C)/C)C)/C
XLogP
13.596
Hydrogen Bond donors
(Lipinski's definition)
5
Hydrogen Bond Acceptors
(Lipinski's definition)
7
LipinskiFailures
2
Complexity of molecule
0.283
Number of heavy atoms
63
TPSA
(Topological Polar Surface Area) 
119.610 Å2
Source organisms
Curtobacterium flaccumfaciens poinsettiae (Ref.224) - Actinobacteria
References
  • Ref.224 : Haberli, Adrian; Bircher, Christof; Pfander, Hanspeter, Helvetica Chimica Acta (2000), 83(2), 328-335., "Isolation of a new carotenoid and two new carotenoid glycosides from Curtobacterium flaccumfaciens pvar poinsettiae".
  • CAS
    267008-21-9
    Links to other DB
    KNApSAcK: C00023082

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