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Entry
CA00714                                                            

Classification
Carotenoid Name
Hydroxychlorobactene glucoside laurate
IUPAC name 1'-[(6-O-Acyl-b-D-glucopyranosyl)oxy]-1',2'-dihydro-phi,psi-carotene
Formula
C59H88O7
Molecular Weight 
909.294 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13
Number of
conjugated multiple bonds 
13
Isomers 
InChI
InChI=1S/C59H88O7/c1-12-13-14-15-16-17-18-19-20-21-37-54(60)64-43-53-55(61)56(62)57(63)58(65-53)66-59(10,11)42-27-36-47(5)34-25-33-46(4)32-24-30-44(2)28-22-23-29-45(3)31-26-35-48(6)38-41-52-50(8)40-39-49(7)51(52)9/h22-26,28-35,38-41,53,55-58,61-63H,12-21,27,36-37,42-43H2,1-11H3/b23-22+,30-24+,31-26+,33-25+,41-38+,44-28+,45-29+,46-32+,47-34+,48-35+/t53-,55-,56+,57-,58+/m1/s1
InChIKey
SBGPMHBQUNCVME-FCGFQEOPSA-N
Canonical SMILES
CCCCCCCCCCCCC(=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/c2c(C)ccc(c2C)C)\C)\C)/C)/C)/C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
XLogP
20.183
Hydrogen Bond donors
(Lipinski's definition)
3
Hydrogen Bond Acceptors
(Lipinski's definition)
7
LipinskiFailures
2
Complexity of molecule
0.240
Number of heavy atoms
66
TPSA
(Topological Polar Surface Area) 
105.450 Å2
Source organisms
Chlorobium tepidum (Ref.169) - Green sulfur bacteria
References
  • Ref.169 : Shinichi Takaichi, Zheng-yu Wang, Mitsuo Umetsu, Tsumenori Nozawa, Keizo Shimada, Michael T. Madigan, Arch. Microbiol. (1997), 168, pp. 270-276, "New carotenoids from the thermophilic green sulfur bacterium Chlorobium tepidum: 1′,2′-dihydro-Á-carotene, 1′,2′-dihydrochlorobactene, and OH-chlorobactene glucoside ester, and the carotenoid composition of different strains".
  • CAS
    198413-32-0
    Links to other DB
    KEGG COMPOUND: C15917
    LipidBank: VCA1085

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