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Entry
CA00030                                                            

Classification
Carotenoid Name
1-(D-Mannosyloxy)-3,4-didenhydro-1,2-dihydro-8'-apolycopen-8'-oic acid
IUPAC name 1-(D-Mannosyloxy)-3,4-didenhydro-1,2-dihydro-8'-apo-psi,psi-carotene-8'-oic acid methyl ester
Formula
C37H50O9
Molecular Weight 
622.77 g/mol
Structure      Search similar carotenoids

Mol file
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Biological functions/Properties 
Number of
conjugated double bonds 
11 including one ketone (11 in total)
Number of
conjugated multiple bonds 
11 including one ketone (11 in total)
Isomers 
InChI
InChI=1S/C37H52O8/c1-26(17-11-19-28(3)21-13-23-30(5)35(42)43-8)15-9-10-16-27(2)18-12-20-29(4)22-14-24-37(6,7)45-36-34(41)33(40)32(39)31(25-38)44-36/h9-23,31-34,36,38-41H,24-25H2,1-8H3/b10-9+,17-11+,18-12+,21-13+,22-14+,26-15+,27-16+,28-19+,29-20+,30-23+/t31-,32-,33+,34+,36+/m1/s1
InChIKey
BILOSXOBCMTGNB-WXJLVVLYSA-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(=O)OC)\C)\C)\C)/C)/C)(C)C)[C@H]([C@H]([C@@H]1O)O)O
XLogP
7.520
Hydrogen Bond donors
(Lipinski's definition)
4
Hydrogen Bond Acceptors
(Lipinski's definition)
8
LipinskiFailures
2
Complexity of molecule
0.062
Number of heavy atoms
45
TPSA
(Topological Polar Surface Area) 
125.680 Å2
Source organisms
Halophilic coccus strain SE20-4 (Ref.133, Ref.615) - Firmicutes - Bacilli, same as Planococcus halophilus (Ref.615) and Marinococcus halophilus
References
  • Ref.133 : Richard, F. Taylor, Microbiological Reviews, Spet. 1984, pp. 181-198, "Bacterial Triterpenoids".
  • Ref.615 : T. J. NOVITSKY1 AND D. J. KUSHNER, INTERNATIONAL JOURNAL OFSYSTEMATIC BACTERIOLOGY, Vol. 26, No.1, Jan. 1976, p. 53-57, "Planococcus halophilus sp. nov., a Facultatively Halophilic coccus".
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