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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-08-27 16:40:51 UTC

Update Date

2021-09-14 14:57:42 UTC

HMDB ID

HMDB0242153

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(R)-(6-Methoxy-4-quinolyl)-(5-vinylquinuclidin-2-yl)methanol

Description

(R)-(6-Methoxy-4-quinolyl)-(5-vinylquinuclidin-2-yl)methanol, also known as alphapharm brand OF quinine sulfate or bisulfate, quinine, belongs to the class of organic compounds known as cinchona alkaloids. These are alkaloids structurally characterized by the presence of the cinchonan skeleton, which consists of a quinoline linked to an azabicyclo[2.2.2]octane moiety. Based on a literature review very few articles have been published on (R)-(6-Methoxy-4-quinolyl)-(5-vinylquinuclidin-2-yl)methanol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0242153
     RDKit          3D
(R)-(6-Methoxy-4-quinolyl)-(5-vinylquinuclidin-2-yl)methanol
 48 51  0  0  0  0  0  0  0  0999 V2000
    5.4398    1.5683    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6559    1.3426   -0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1726    1.2448   -0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206    1.5410    0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845    0.3827    1.1866 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614   -0.6964    1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -1.0700    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8938   -0.1777   -1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3820   -0.4919   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    0.0324    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065   -0.2978    0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411   -1.3048    1.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4134   -1.1770   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447   -2.4502   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9607   -3.3456   -1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498   -3.0240   -1.1739 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6614   -1.7861   -0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9906   -1.4811   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3871   -0.2142   -0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5246    0.7349   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9893    1.9892    0.1224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3979    3.0984    0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2253    0.3776    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7614   -0.8766   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5371    1.6132    0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1502    1.7351    1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1167    1.1876   -1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8300    2.0084   -1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7582    2.3660    0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178    1.8274    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093   -0.3439    2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798   -1.6046    1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964   -2.1020   -0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5402   -1.0012    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604   -0.3143   -2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017    0.0152   -2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272   -1.5738   -1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711    1.1854   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9329    0.4617    1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0020   -1.7271    1.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0466   -2.8159   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -4.3278   -1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7034   -2.1653   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3934    0.1065   -0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6024    3.5141   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0409    2.9839    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1571    3.9556    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5174    1.0975    0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
  8  3  1  0
 24 13  1  0
 10  5  1  0
 24 17  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 18 43  1  0
 19 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
M  END


  Mrv1533004161506522D          

 24 27  0  0  0  0            999 V2000
    5.8119   -1.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0975   -1.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830   -1.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830   -2.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685   -2.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9540   -2.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396   -2.7209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251   -2.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251   -1.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396   -1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396   -0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    0.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9540    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9540    0.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060    0.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060    0.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685   -0.2459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830    0.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0975    1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0975    2.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9540   -1.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685   -1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 10 23  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  2  0  0  0  0
  3 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242153

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C2N=CC=C(C(O)C3CC4CCN3CC4C=C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3

> <INCHI_KEY>
LOUPRKONTZGTKE-UHFFFAOYSA-N

> <FORMULA>
C20H24N2O2

> <MOLECULAR_WEIGHT>
324.424

> <EXACT_MASS>
324.183778021

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.10923642078556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(6-methoxyquinolin-4-yl)methanol

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.513463950666668

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.892048067691277

> <JCHEM_PKA_STRONGEST_BASIC>
9.045547511829293

> <JCHEM_POLAR_SURFACE_AREA>
45.59

> <JCHEM_REFRACTIVITY>
94.69359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-quinine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242153
     RDKit          3D
(R)-(6-Methoxy-4-quinolyl)-(5-vinylquinuclidin-2-yl)methanol
 48 51  0  0  0  0  0  0  0  0999 V2000
    5.4398    1.5683    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6559    1.3426   -0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1726    1.2448   -0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206    1.5410    0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845    0.3827    1.1866 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614   -0.6964    1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -1.0700    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8938   -0.1777   -1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3820   -0.4919   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    0.0324    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065   -0.2978    0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411   -1.3048    1.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4134   -1.1770   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447   -2.4502   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9607   -3.3456   -1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498   -3.0240   -1.1739 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6614   -1.7861   -0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9906   -1.4811   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3871   -0.2142   -0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5246    0.7349   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9893    1.9892    0.1224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3979    3.0984    0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2253    0.3776    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7614   -0.8766   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5371    1.6132    0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1502    1.7351    1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1167    1.1876   -1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8300    2.0084   -1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7582    2.3660    0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178    1.8274    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093   -0.3439    2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798   -1.6046    1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964   -2.1020   -0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5402   -1.0012    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604   -0.3143   -2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017    0.0152   -2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272   -1.5738   -1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711    1.1854   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9329    0.4617    1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0020   -1.7271    1.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0466   -2.8159   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -4.3278   -1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7034   -2.1653   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3934    0.1065   -0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6024    3.5141   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0409    2.9839    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1571    3.9556    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5174    1.0975    0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
  8  3  1  0
 24 13  1  0
 10  5  1  0
 24 17  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 18 43  1  0
 19 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      10.849  -2.769   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.515  -1.999   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.182  -2.769   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.182  -4.309   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.848  -5.079   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.514  -4.309   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       4.181  -5.079   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.847  -4.309   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.847  -2.769   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.181  -1.999   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.181  -0.459   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.847   0.311   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.514   0.311   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.514   1.851   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.848   2.621   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.105   1.594   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.105   0.568   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       6.848  -0.459   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       8.182   0.311   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.182   1.851   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.515   2.621   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.515   4.161   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.514  -2.769   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.848  -1.999   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   23                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   10    6   24                                                  
CONECT   24   23    3                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0243662
HETATM    1  C1  UNL     1      -5.370   1.119   1.808  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.165   0.892   1.328  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.944  -0.262   0.437  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.947  -1.243   1.015  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.735  -1.303   0.202  1.00  0.00           N  
HETATM    6  C5  UNL     1      -2.134  -1.792  -1.098  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.194  -0.970  -1.757  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.433   0.262  -0.898  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.079   0.899  -0.685  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.216   0.032   0.173  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.214   0.184  -0.200  1.00  0.00           C  
HETATM   12  O1  UNL     1       0.462  -0.345  -1.481  1.00  0.00           O  
HETATM   13  C11 UNL     1       1.182  -0.379   0.744  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.817  -1.169   1.810  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.764  -1.682   2.670  1.00  0.00           C  
HETATM   16  N2  UNL     1       3.072  -1.437   2.508  1.00  0.00           N  
HETATM   17  C14 UNL     1       3.468  -0.673   1.483  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.817  -0.432   1.340  1.00  0.00           C  
HETATM   19  C16 UNL     1       5.220   0.362   0.283  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.316   0.900  -0.604  1.00  0.00           C  
HETATM   21  O2  UNL     1       4.657   1.700  -1.674  1.00  0.00           O  
HETATM   22  C18 UNL     1       5.989   2.034  -1.941  1.00  0.00           C  
HETATM   23  C19 UNL     1       2.962   0.646  -0.444  1.00  0.00           C  
HETATM   24  C20 UNL     1       2.549  -0.137   0.595  1.00  0.00           C  
HETATM   25  H1  UNL     1      -5.599   1.957   2.472  1.00  0.00           H  
HETATM   26  H2  UNL     1      -6.206   0.479   1.564  1.00  0.00           H  
HETATM   27  H3  UNL     1      -3.350   1.544   1.584  1.00  0.00           H  
HETATM   28  H4  UNL     1      -4.906  -0.807   0.306  1.00  0.00           H  
HETATM   29  H5  UNL     1      -3.376  -2.233   1.227  1.00  0.00           H  
HETATM   30  H6  UNL     1      -2.620  -0.831   1.995  1.00  0.00           H  
HETATM   31  H7  UNL     1      -2.546  -2.817  -0.942  1.00  0.00           H  
HETATM   32  H8  UNL     1      -1.281  -1.902  -1.793  1.00  0.00           H  
HETATM   33  H9  UNL     1      -4.169  -1.500  -1.848  1.00  0.00           H  
HETATM   34  H10 UNL     1      -2.907  -0.634  -2.787  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.120   0.976  -1.348  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.267   1.864  -0.159  1.00  0.00           H  
HETATM   37  H13 UNL     1      -1.641   1.106  -1.681  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.292   0.397   1.244  1.00  0.00           H  
HETATM   39  H15 UNL     1       0.371   1.296  -0.353  1.00  0.00           H  
HETATM   40  H16 UNL     1       0.154   0.303  -2.183  1.00  0.00           H  
HETATM   41  H17 UNL     1      -0.223  -1.402   1.996  1.00  0.00           H  
HETATM   42  H18 UNL     1       1.461  -2.303   3.509  1.00  0.00           H  
HETATM   43  H19 UNL     1       5.554  -0.838   2.017  1.00  0.00           H  
HETATM   44  H20 UNL     1       6.285   0.575   0.133  1.00  0.00           H  
HETATM   45  H21 UNL     1       6.049   3.052  -2.442  1.00  0.00           H  
HETATM   46  H22 UNL     1       6.651   2.110  -1.074  1.00  0.00           H  
HETATM   47  H23 UNL     1       6.479   1.335  -2.680  1.00  0.00           H  
HETATM   48  H24 UNL     1       2.228   1.068  -1.137  1.00  0.00           H  
CONECT    1    2    2   25   26
CONECT    2    3   27
CONECT    3    4    8   28
CONECT    4    5   29   30
CONECT    5    6   10
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9   35
CONECT    9   10   36   37
CONECT   10   11   38
CONECT   11   12   13   39
CONECT   12   40
CONECT   13   14   14   24
CONECT   14   15   41
CONECT   15   16   16   42
CONECT   16   17
CONECT   17   18   18   24
CONECT   18   19   43
CONECT   19   20   20   44
CONECT   20   21   23
CONECT   21   22
CONECT   22   45   46   47
CONECT   23   24   24   48
END

HMDB0242153
     RDKit          3D
(R)-(6-Methoxy-4-quinolyl)-(5-vinylquinuclidin-2-yl)methanol
 48 51  0  0  0  0  0  0  0  0999 V2000
    5.4398    1.5683    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6559    1.3426   -0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1726    1.2448   -0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206    1.5410    0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845    0.3827    1.1866 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614   -0.6964    1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -1.0700    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8938   -0.1777   -1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3820   -0.4919   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    0.0324    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065   -0.2978    0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411   -1.3048    1.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4134   -1.1770   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447   -2.4502   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9607   -3.3456   -1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498   -3.0240   -1.1739 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6614   -1.7861   -0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9906   -1.4811   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3871   -0.2142   -0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5246    0.7349   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9893    1.9892    0.1224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3979    3.0984    0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2253    0.3776    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7614   -0.8766   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5371    1.6132    0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1502    1.7351    1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1167    1.1876   -1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8300    2.0084   -1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7582    2.3660    0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178    1.8274    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093   -0.3439    2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798   -1.6046    1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964   -2.1020   -0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5402   -1.0012    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604   -0.3143   -2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017    0.0152   -2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272   -1.5738   -1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711    1.1854   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9329    0.4617    1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0020   -1.7271    1.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0466   -2.8159   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -4.3278   -1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7034   -2.1653   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3934    0.1065   -0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6024    3.5141   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0409    2.9839    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1571    3.9556    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5174    1.0975    0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
  8  3  1  0
 24 13  1  0
 10  5  1  0
 24 17  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 18 43  1  0
 19 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Chinidin	HMDB
Adaquin	HMDB
Quinora	HMDB
Apo-quinidine	HMDB
Quinidine sulfate	HMDB
Quincardine	HMDB
Sulfate, quinidine	HMDB
Apo quinidine	HMDB
Quinidex	HMDB
Alphapharm brand OF quinine sulfate	HMDB
Aventis brand OF quinine bisulfate	HMDB
Biquinate	HMDB
Bisulfate, quinine	HMDB
Fawns and mcallan brand OF quinine bisulfate	HMDB
Fawns and mcallan brand OF quinine sulfate	HMDB
Foy brand OF quinine sulfate	HMDB
Hoechst brand OF quinine sulfate	HMDB
Hydrochloride, quinine	HMDB
Innotech brand OF quinine hydrochloride	HMDB
Lafran brand OF quinine hydrochloride	HMDB
Legatrim	HMDB
Myoquin	HMDB
Odan brand OF quinine sulfate	HMDB
Plough brand OF quinine sulfate	HMDB
Prosana brand OF quinine bisulfate	HMDB
Quinamm	HMDB
Quinbisan	HMDB
Quinbisul	HMDB
Quindan	HMDB
Quinimax	HMDB
Quinine bisulfate	HMDB
Quinine hydrochloride	HMDB
Quinine lafran	HMDB
Quinine sulfate	HMDB
Quinine sulphate	HMDB
Quinine-odan	HMDB
Quinoctal	HMDB
Quinson	HMDB
Quinsul	HMDB
Strema	HMDB
Sulfate, quinine	HMDB
Sulphate, quinine	HMDB
Surquina	HMDB

Chemical Formula

C₂₀H₂₄N₂O₂

Average Molecular Weight

324.424

Monoisotopic Molecular Weight

324.183778021

IUPAC Name

{5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(6-methoxyquinolin-4-yl)methanol

Traditional Name

(-)-quinine

CAS Registry Number

Not Available

SMILES

COC1=CC=C2N=CC=C(C(O)C3CC4CCN3CC4C=C)C2=C1

InChI Identifier

InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3

InChI Key

LOUPRKONTZGTKE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinchona alkaloids. These are alkaloids structurally characterized by the presence of the cinchonan skeleton, which consists of a quinoline linked to an azabicyclo[2.2.2]Octane moiety.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Cinchona alkaloids

Sub Class

Not Available

Direct Parent

Cinchona alkaloids

Alternative Parents

Substituents

Cinchonan-skeleton
4-quinolinemethanol
Quinoline
Anisole
Quinuclidine
Alkyl aryl ether
Aralkylamine
Piperidine
Pyridine
Benzenoid
Heteroaromatic compound
1,2-aminoalcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Ether
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Amine
Alcohol
Organic oxygen compound
Aromatic alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.82	ALOGPS
logP	2.51	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	13.89	ChemAxon
pKa (Strongest Basic)	9.05	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	45.59 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	94.69 m³·mol⁻¹	ChemAxon
Polarizability	36.11 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	177.004	30932474
DeepCCS	[M-H]-	174.646	30932474
DeepCCS	[M-2H]-	207.946	30932474
DeepCCS	[M+Na]+	183.173	30932474
AllCCS	[M+H]+	180.8	32859911
AllCCS	[M+H-H2O]+	177.7	32859911
AllCCS	[M+NH4]+	183.7	32859911
AllCCS	[M+Na]+	184.5	32859911
AllCCS	[M-H]-	182.3	32859911
AllCCS	[M+Na-2H]-	182.2	32859911
AllCCS	[M+HCOO]-	182.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(R)-(6-Methoxy-4-quinolyl)-(5-vinylquinuclidin-2-yl)methanol	COC1=CC=C2N=CC=C(C(O)C3CC4CCN3CC4C=C)C2=C1	2782.1	Standard non polar	33892256
(R)-(6-Methoxy-4-quinolyl)-(5-vinylquinuclidin-2-yl)methanol	COC1=CC=C2N=CC=C(C(O)C3CC4CCN3CC4C=C)C2=C1	2782.2	Standard non polar	33892256
(R)-(6-Methoxy-4-quinolyl)-(5-vinylquinuclidin-2-yl)methanol	COC1=CC=C2N=CC=C(C(O)C3CC4CCN3CC4C=C)C2=C1	2823.3	Semi standard non polar	33892256
(R)-(6-Methoxy-4-quinolyl)-(5-vinylquinuclidin-2-yl)methanol	COC1=CC=C2N=CC=C(C(O)C3CC4CCN3CC4C=C)C2=C1	2823.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(R)-(6-Methoxy-4-quinolyl)-(5-vinylquinuclidin-2-yl)methanol,1TMS,isomer #1	C=CC1CN2CCC1CC2C(O[Si](C)(C)C)C1=CC=NC2=CC=C(OC)C=C12	2673.9	Semi standard non polar	33892256
(R)-(6-Methoxy-4-quinolyl)-(5-vinylquinuclidin-2-yl)methanol,1TMS,isomer #1	C=CC1CN2CCC1CC2C(O[Si](C)(C)C)C1=CC=NC2=CC=C(OC)C=C12	2686.2	Standard non polar	33892256
(R)-(6-Methoxy-4-quinolyl)-(5-vinylquinuclidin-2-yl)methanol,1TMS,isomer #1	C=CC1CN2CCC1CC2C(O[Si](C)(C)C)C1=CC=NC2=CC=C(OC)C=C12	3555.5	Standard polar	33892256
(R)-(6-Methoxy-4-quinolyl)-(5-vinylquinuclidin-2-yl)methanol,1TBDMS,isomer #1	C=CC1CN2CCC1CC2C(O[Si](C)(C)C(C)(C)C)C1=CC=NC2=CC=C(OC)C=C12	2881.7	Semi standard non polar	33892256
(R)-(6-Methoxy-4-quinolyl)-(5-vinylquinuclidin-2-yl)methanol,1TBDMS,isomer #1	C=CC1CN2CCC1CC2C(O[Si](C)(C)C(C)(C)C)C1=CC=NC2=CC=C(OC)C=C12	2906.6	Standard non polar	33892256
(R)-(6-Methoxy-4-quinolyl)-(5-vinylquinuclidin-2-yl)methanol,1TBDMS,isomer #1	C=CC1CN2CCC1CC2C(O[Si](C)(C)C(C)(C)C)C1=CC=NC2=CC=C(OC)C=C12	3672.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-(6-Methoxy-4-quinolyl)-(5-vinylquinuclidin-2-yl)methanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-0901000000-086cfb686ae593276fc1	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-(6-Methoxy-4-quinolyl)-(5-vinylquinuclidin-2-yl)methanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-(6-Methoxy-4-quinolyl)-(5-vinylquinuclidin-2-yl)methanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - (R)-(6-Methoxy-4-quinolyl)-(5-vinylquinuclidin-2-yl)methanol 6V, Positive-QTOF	splash10-004i-0209000000-09203493dbea9cc1825e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (R)-(6-Methoxy-4-quinolyl)-(5-vinylquinuclidin-2-yl)methanol 6V, Positive-QTOF	splash10-004i-0209000000-9e3bd69bef4c2be3e5a9	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-(6-Methoxy-4-quinolyl)-(5-vinylquinuclidin-2-yl)methanol 10V, Positive-QTOF	splash10-004i-0009000000-2125f5c1412244f91fb3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-(6-Methoxy-4-quinolyl)-(5-vinylquinuclidin-2-yl)methanol 20V, Positive-QTOF	splash10-004i-0209000000-0c0a912ec79d06ff10a9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-(6-Methoxy-4-quinolyl)-(5-vinylquinuclidin-2-yl)methanol 40V, Positive-QTOF	splash10-00di-0911000000-5983e45b4f82ee11043b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-(6-Methoxy-4-quinolyl)-(5-vinylquinuclidin-2-yl)methanol 10V, Negative-QTOF	splash10-00di-0009000000-8bae21c4a1aaab11cc41	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-(6-Methoxy-4-quinolyl)-(5-vinylquinuclidin-2-yl)methanol 20V, Negative-QTOF	splash10-0ab9-0509000000-9d1b9f2b596501ffd629	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-(6-Methoxy-4-quinolyl)-(5-vinylquinuclidin-2-yl)methanol 40V, Negative-QTOF	splash10-05fr-0912000000-b82bb2a48de7f8508c55	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

1036

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Quinidine

METLIN ID

Not Available

PubChem Compound

1065

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]

Showing metabocard for (R)-(6-Methoxy-4-quinolyl)-(5-vinylquinuclidin-2-yl)methanol (HMDB0242153)

MOL for HMDB0242153 ((R)-(6-Methoxy-4-quinolyl)-(5-vinylquinuclidin-2-yl)methanol)

3D MOL for HMDB0242153 ((R)-(6-Methoxy-4-quinolyl)-(5-vinylquinuclidin-2-yl)methanol)

3D SDF for HMDB0242153 ((R)-(6-Methoxy-4-quinolyl)-(5-vinylquinuclidin-2-yl)methanol)

3D-SDF for HMDB0242153 ((R)-(6-Methoxy-4-quinolyl)-(5-vinylquinuclidin-2-yl)methanol)

PDB for HMDB0242153 ((R)-(6-Methoxy-4-quinolyl)-(5-vinylquinuclidin-2-yl)methanol)

3D PDB for HMDB0242153 ((R)-(6-Methoxy-4-quinolyl)-(5-vinylquinuclidin-2-yl)methanol)

SMILES for HMDB0242153 ((R)-(6-Methoxy-4-quinolyl)-(5-vinylquinuclidin-2-yl)methanol)

INCHI for HMDB0242153 ((R)-(6-Methoxy-4-quinolyl)-(5-vinylquinuclidin-2-yl)methanol)

Structure for HMDB0242153 ((R)-(6-Methoxy-4-quinolyl)-(5-vinylquinuclidin-2-yl)methanol)

3D Structure for HMDB0242153 ((R)-(6-Methoxy-4-quinolyl)-(5-vinylquinuclidin-2-yl)methanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra