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Entry
CA00711                                                            

Classification
Carotenoid Name
Hydroxychlorobactene;
OH-Chlorobactene
IUPAC name 1',2'-Dihydro-phi,psi-caroten-1'-ol
Formula
C40H54O
Molecular Weight 
550.832 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/C40H54O/c1-31(19-13-21-33(3)22-14-23-34(4)25-16-30-40(9,10)41)17-11-12-18-32(2)20-15-24-35(5)26-29-39-37(7)28-27-36(6)38(39)8/h11-15,17-24,26-29,41H,16,25,30H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,29-26+,31-17+,32-18+,33-21+,34-23+,35-24+
InChIKey
RIDGLTKNIODKLC-YWCRMUQNSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\c1c(C)ccc(c1C)C)/C)/C)/C=C/C=C(/C=C/C=C(/CCCC(O)(C)C)\C)\C
XLogP
15.037
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
1
LipinskiFailures
2
Complexity of molecule
0.063
Number of heavy atoms
41
TPSA
(Topological Polar Surface Area) 
20.230 Å2
Source organisms
Chlorobium tepidum (Ref.355) - Green sulfur bacteria
References
  • Ref.355 : Takaichi, Shinichi; Wang, Zheng-Yu; Umetsu, Mitsuo; Nozawa, Tsunenori; Shimada, Keizo; Madigan, Michael T., Archives of Microbiology (1997), 168(4), 270-276., "New carotenoids from the thermophilic green sulfur bacterium Chlorobium tepidum: 1',2'-dihydro-γ-carotene, 1',2'-dihydrochlorobactene, and OH-chlorobactene glucoside ester, and the carotenoid composition of different strains".
  • CAS
    2932/10/7
    Links to other DB
    KEGG COMPOUND: C15911
    KNApSAcK: C00022851
    LipidBank: VCA1083
    ProCarDB: C1804

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