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Entry
CA00227                                                            

Classification
Carotenoid Name
2-Hydroxyplectaniaxanthin
IUPAC name 3',4'-Didehydro-1',2'-dihydro-beta,psi-carotene-2,1',2'-triol
Formula
C40H56O3
Molecular Weight 
584.848 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/C40H56O3/c1-30(18-13-20-32(3)21-15-23-34(5)25-28-38(42)40(9,10)43)16-11-12-17-31(2)19-14-22-33(4)24-27-36-35(6)26-29-37(41)39(36,7)8/h11-25,27-28,37-38,41-43H,26,29H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,27-24+,28-25+,30-16+,31-17+,32-20+,33-22+,34-23+
InChIKey
KIFXLIDQNLMTHV-KYTIYTEMSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCC(C1(C)C)O)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/C(C(O)(C)C)O)\C)\C
XLogP
9.956
Hydrogen Bond donors
(Lipinski's definition)
3
Hydrogen Bond Acceptors
(Lipinski's definition)
3
LipinskiFailures
2
Complexity of molecule
0.061
Number of heavy atoms
43
TPSA
(Topological Polar Surface Area) 
60.690 Å2
Source organisms
Rhodotorula aurantiaca  - Fungi: psychrophilic antarctic yeast
References

CAS
52043-06-8
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