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Entry
CA00282                                                            

Classification
Carotenoid Name
Salinixanthin;
1',2'-Dihydroxy-4-ketotorulene 1'-glucoside ester
IUPAC name ((all-E,2'S)-2'-hydroxy-1'-[6-O-(13-methyltetradecanoyl)-beta-D-glucopyranosyloxy]-3',4'-didehydro-1',2'-dihydro-beta,psi-caroten-4-one
Formula
C61H92O9
Molecular Weight 
969.346 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13 including one ketone (13 in total)
Number of
conjugated multiple bonds 
13 including one ketone (13 in total)
Isomers 
InChI
InChI=1S/C61H92O9/c1-44(2)27-20-18-16-14-13-15-17-19-21-36-55(64)68-43-53-56(65)57(66)58(67)59(69-53)70-61(11,12)54(63)40-38-49(7)35-26-33-47(5)32-24-30-45(3)28-22-23-29-46(4)31-25-34-48(6)37-39-51-50(8)52(62)41-42-60(51,9)10/h22-26,28-35,37-40,44,53-54,56-59,63,65-67H,13-21,27,36,41-43H2,1-12H3/b23-22+,30-24+,31-25+,33-26+,39-37+,40-38+,45-28+,46-29+,47-32+,48-34+,49-35+/t53-,54+,56-,57+,58-,59+/m1/s1
InChIKey
BUNXUZXQWPTVHM-HCSLVYINSA-N
Canonical SMILES
CC(CCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OC([C@H](/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(=O)CCC2(C)C)\C)\C)/C)/C)/C)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O)C
XLogP
16.713
Hydrogen Bond donors
(Lipinski's definition)
4
Hydrogen Bond Acceptors
(Lipinski's definition)
9
LipinskiFailures
2
Complexity of molecule
0.228
Number of heavy atoms
70
TPSA
(Topological Polar Surface Area) 
142.750 Å2
Source organisms
Salinibacter ruber (Ref.358) - CFB group bacteria: extremely halophilic member of the Bacteria from saltern crystallizer ponds
References
  • Ref.358 : Bjart Frode Lutnaes ,Aharon Oren ,and Synnøve Liaaen-Jensen, J. Nat. Prod., 2002, 65 (9), pp 1340–1343, DOI: 10.1021/np020125c, "New C40-Carotenoid Acyl Glycoside as Principal Carotenoid in Salinibacter ruber, an Extremely Halophilic Eubacterium".
  • CAS
    -
    Links to other DB
    LipidBank: VCA1110
    ProCarDB: C1436

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