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Entry
CA01005                                                            

Classification
Carotenoid Name
(9Z)-Bacterioruberin
IUPAC name (9Z,2S,2'S)-2,2'-Bis-(3-hydroxy-3-methylbutyl)-3,4,3',4'-tetrahydro-1,2,1',2'-tetrahydro-psi,psi-carotene-1,1'-diol
Formula
C50H76O4
Molecular Weight 
741.108 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13
Number of
conjugated multiple bonds 
13
Isomers 
InChI
InChI=1S/C50H76O4/c1-39(23-17-25-41(3)27-19-29-43(5)31-33-45(49(11,12)53)35-37-47(7,8)51)21-15-16-22-40(2)24-18-26-42(4)28-20-30-44(6)32-34-46(50(13,14)54)36-38-48(9,10)52/h15-34,45-46,51-54H,35-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,33-31+,34-32+,39-21+,40-22+,41-25-,42-26+,43-29+,44-30+/t45-,46-/m1/s1
InChIKey
UVCQMCCIAHQDAF-RCXYORFASA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\[C@@H](C(O)(C)C)CCC(O)(C)C)/C)/C)/C)/C=C/C=C(\C=C\C=C(\C=C\[C@@H](C(O)(C)C)CCC(O)(C)C)/C)/C
XLogP
13.650
Hydrogen Bond donors
(Lipinski's definition)
4
Hydrogen Bond Acceptors
(Lipinski's definition)
4
LipinskiFailures
2
Complexity of molecule
0.000
Number of heavy atoms
54
TPSA
(Topological Polar Surface Area) 
80.920 Å2
Source organisms
Micrococcus roseus (Ref.387) - Actinobacteria
References
  • Ref.387 : Strand, Aase; Shivaji, Sisinthy; Liaaen-Jensen, Synnove, Biochemical Systematics and Ecology (1997), 25(6), 547-552., "Bacterial carotenoids 55. C50-carotenoids 25. Revised structures of carotenoids associated with membranes in psychrotrophic Micrococcus roseus".
  • CAS
    146235-19-0
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