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Entry
CA00234                                                            

Classification
Carotenoid Name
Deoxymyxol;
(2'S)-Plectaniaxanthin
IUPAC name (2'S)-3',4'-Didehydro-1',2'-dihydro-beta,psi-carotene-1',2'-diol
Formula
C40H56O2
Molecular Weight 
568.848 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12
Number of
conjugated multiple bonds 
12
Isomers 
InChI
InChI=1S/C40H56O2/c1-31(19-13-21-33(3)22-15-24-35(5)27-29-38(41)40(9,10)42)17-11-12-18-32(2)20-14-23-34(4)26-28-37-36(6)25-16-30-39(37,7)8/h11-15,17-24,26-29,38,41-42H,16,25,30H2,1-10H3/b12-11+,19-13+,20-14+,22-15+,28-26+,29-27+,31-17+,32-18+,33-21+,34-23+,35-24+/t38-/m0/s1
InChIKey
OMJAWWPQNWDDBQ-PFLGIBGRSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/[C@@H](C(O)(C)C)O)\C)\C
XLogP
12.463
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
2
Complexity of molecule
0.061
Number of heavy atoms
42
TPSA
(Topological Polar Surface Area) 
40.460 Å2
Source organisms

References

CAS
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Links to other DB
LipidBank: VCA1103

   Search other references with Google Scholar