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Entry
CA00094                                                            

Classification
Carotenoid Name
1'-Hydroxy-3,4,1',2'-tetrahydrospheroidene
IUPAC name 1'-Methoxy-1,2,7,8,1',2'-hexahydro-psi,psi-carotene-1-ol
Formula
C41H64O2
Molecular Weight 
588.922 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9
Number of
conjugated multiple bonds 
9
Isomers 
InChI
InChI=1S/C41H64O2/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/h12-15,17,20-25,27-29,42H,16,18-19,26,30-33H2,1-11H3/b13-12+,22-14+,23-15+,27-17+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+
InChIKey
LTQAOQIVYLPNJB-KMYKPQSZSA-N
Canonical SMILES
COC(CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/CC/C=C(/CCCC(O)(C)C)\C)\C)\C)/C)/C)/C)(C)C
XLogP
12.931
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
51601-79-7
Links to other DB
KNApSAcK: C00022903

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