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Entry
CA00917                                                            

Classification
Carotenoid Name
Flavuxanthin
IUPAC name 2,2'-Bis-(4-hydroxy-3-methylbut-2-enyl)-1,16,1',16'-tetradehydro-1,2,1',2'-tetrahydro-psi,psi-carotene
Formula
C50H72O2
Molecular Weight 
705.076 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11
Number of
conjugated multiple bonds 
11
Isomers 
InChI
InChI=1S/C50H72O2/c1-39(2)49(35-31-47(11)37-51)33-29-45(9)27-17-25-43(7)23-15-21-41(5)19-13-14-20-42(6)22-16-24-44(8)26-18-28-46(10)30-34-50(40(3)4)36-32-48(12)38-52/h13-28,31-32,49-52H,1,3,29-30,33-38H2,2,4-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,41-19+,42-20+,43-23+,44-24+,45-27+,46-28+,47-31+,48-32+
InChIKey
AYPYRCXQBMEHMB-YHYHROLUSA-N
Canonical SMILES
OC/C(=C/CC(C(=C)C)CC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC(C(=C)C)C/C=C(/CO)\C)\C)\C)\C)/C)/C)/C)/C
XLogP
14.638
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
2
Complexity of molecule
0.000
Number of heavy atoms
52
TPSA
(Topological Polar Surface Area) 
40.460 Å2
Source organisms
Micrococcus luteus (Ref.384) - Actinobacteria: normal inhabitant of human, same as Micrococcus lysodeikticus
References
  • Ref.384 : Netzer, Roman; Brautaset, Trygve; Bruheim, Per, PCT Int. Appl. (2011), WO 2011151425 A1 20111208., "Discovery and cloning of a sarcinaxanthin biosynthesis gene cluster in Micrococcus luteus".
  • CAS
    360063-98-5
    Links to other DB
    KNApSAcK: C00023097
    MassBank: CA000056
    ProCarDB: C1283

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