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Entry
CA00095                                                            

Classification
Carotenoid Name
1'-Hydroxy-3,4,1',2',11',12'-hexahydrospheroidene
IUPAC name 1'-Methoxy-1,2,7,8,11,12,1',2'-octahydro-psi,psi-caroten-1-ol
Formula
C41H66O2
Molecular Weight 
590.938 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
7
Number of
conjugated multiple bonds 
7
Isomers 
InChI
InChI=1S/C41H66O2/c1-34(22-14-24-36(3)26-16-28-38(5)30-18-32-40(7,8)42)20-12-13-21-35(2)23-15-25-37(4)27-17-29-39(6)31-19-33-41(9,10)43-11/h12-13,15,17,20-21,23-25,27-29,42H,14,16,18-19,22,26,30-33H2,1-11H3/b13-12+,23-15+,27-17+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+
InChIKey
URTRBZLSOOJMOH-QAPWXVJQSA-N
Canonical SMILES
COC(CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/CC/C=C(/CC/C=C(/CCCC(O)(C)C)\C)\C)\C)/C)/C)/C)(C)C
XLogP
12.973
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
2
Complexity of molecule
0.000
Number of heavy atoms
43
TPSA
(Topological Polar Surface Area) 
29.460 Å2
Source organisms
Rhodospirillum rubrum  - Alphaproteobacteria: phototrophic purple bacteria
References

CAS
51601-78-6
Links to other DB
KNApSAcK: C00022904

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