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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 06:57:56 UTC

Update Date

2021-09-23 06:57:56 UTC

HMDB ID

HMDB0302140

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Quinine hydrochloride

Description

Bitter flavouring It is used in tonics and bitter drinks Quinine is a natural white crystalline alkaloid having antipyretic, antimalarial, analgesic, anti-inflammatory properties and a bitter taste. It is a stereoisomer of quinidine which, unlike quinine, is an anti-arrhythmic. Though it has been synthesized in the lab, the bark of the cinchona tree is the only known natural source of quinine. Quinine was the first effective treatment for malaria caused by Plasmodium falciparum, appearing in therapeutics in the 17th century. It remained the antimalarial drug of choice until the 1940s, when other drugs replaced it.

Structure

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


  Mrv1533007131513252D          

 29 31  0  0  1  0            999 V2000
   -3.5311   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502   -0.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022   -0.8839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3877   -1.2964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1846    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733   -0.0589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0412    0.3536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1846   -0.8839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877    0.3536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    1.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846    2.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9027    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167   -0.4714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877   -2.1214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733    0.7661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412   -0.4714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  4  2  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 13  3  1  1  0  0  0
 13 12  1  0  0  0  0
 14  7  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15  4  1  0  0  0  0
 15 11  2  0  0  0  0
 16  6  1  0  0  0  0
 17 11  1  0  0  0  0
 17 16  2  0  0  0  0
 18  5  1  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 20 16  1  0  0  0  0
 19 20  1  6  0  0  0
 21  8  1  0  0  0  0
 21 18  2  0  0  0  0
 22  9  1  0  0  0  0
 22 12  1  0  0  0  0
 22 19  1  0  0  0  0
 20 23  1  1  0  0  0
 24  2  1  0  0  0  0
 24 15  1  0  0  0  0
 13 26  1  6  0  0  0
 14 27  1  6  0  0  0
 19 28  1  1  0  0  0
 20 29  1  1  0  0  0
M  END

HMDB0302140
     RDKit          3D
Quinine hydrochloride
 50 52  0  0  0  0  0  0  0  0999 V2000
   -4.0841    1.7325   -2.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931    0.6572   -1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8182    0.1396   -0.2664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4569   -1.3355   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1802   -1.4630    0.4582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6032   -0.7828    1.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2898    0.6974    1.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6413    0.9933    0.1069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4078    0.5911   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291   -0.9278   -0.3717 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2575   -1.1959   -0.3897 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3085   -2.6162   -0.6820 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9975   -1.0929    0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5491   -1.5898    2.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2918   -1.4983    3.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996   -0.9163    3.1862 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742   -0.4177    2.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132    0.2305    2.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7102    0.7879    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317    0.7329   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644    1.2713   -1.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.9665   -1.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8023    0.0860   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2626   -0.4844    0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6831    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6318    2.0844   -3.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2449    2.3527   -1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3699    0.1532   -1.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5980    0.2168    0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2157   -1.9741    0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2033   -1.5810   -1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578   -1.2180    2.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7078   -0.8420    1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823    0.8705    1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392    1.3270    2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9292    2.0499    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4912    0.8272   -1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    1.1282   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4994   -1.3455   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5898   -0.7559   -1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0876   -3.0223   -0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3667   -2.1422    2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256   -1.8887    4.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7536    0.2809    2.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    1.2983    0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4329    3.0683   -1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567    1.6966   -2.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3794    1.8235   -0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527    0.0265   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831    0.0000    0.0000 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 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  1
  4 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  1
  9 37  1  0
  9 38  1  0
 10 39  1  6
 11 40  1  6
 12 41  1  0
 14 42  1  0
 15 43  1  0
 18 44  1  0
 19 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 25 50  1  0
M  END


  Mrv1533007131513252D          

 29 31  0  0  1  0            999 V2000
   -3.5311   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502   -0.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022   -0.8839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3877   -1.2964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1846    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733   -0.0589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0412    0.3536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1846   -0.8839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877    0.3536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    1.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846    2.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9027    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167   -0.4714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877   -2.1214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733    0.7661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412   -0.4714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  4  2  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 13  3  1  1  0  0  0
 13 12  1  0  0  0  0
 14  7  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15  4  1  0  0  0  0
 15 11  2  0  0  0  0
 16  6  1  0  0  0  0
 17 11  1  0  0  0  0
 17 16  2  0  0  0  0
 18  5  1  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 20 16  1  0  0  0  0
 19 20  1  6  0  0  0
 21  8  1  0  0  0  0
 21 18  2  0  0  0  0
 22  9  1  0  0  0  0
 22 12  1  0  0  0  0
 22 19  1  0  0  0  0
 20 23  1  1  0  0  0
 24  2  1  0  0  0  0
 24 15  1  0  0  0  0
 13 26  1  6  0  0  0
 14 27  1  6  0  0  0
 19 28  1  1  0  0  0
 20 29  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0302140

> <DATABASE_NAME>
hmdb

> <SMILES>
Cl.[H][C@@](O)(C1=C2C=C(OC)C=CC2=NC=C1)[C@]1([H])C[C@]2([H])CCN1C[C@]2([H])C=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O2.ClH/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;1H/t13-,14-,19-,20+;/m0./s1

> <INCHI_KEY>
LBSFSRMTJJPTCW-DSXUQNDKSA-N

> <FORMULA>
C20H25ClN2O2

> <MOLECULAR_WEIGHT>
360.88

> <EXACT_MASS>
360.1604558

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
36.05631780212653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol hydrochloride

> <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 hydrochloride

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302140
     RDKit          3D
Quinine hydrochloride
 50 52  0  0  0  0  0  0  0  0999 V2000
   -4.0841    1.7325   -2.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931    0.6572   -1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8182    0.1396   -0.2664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4569   -1.3355   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1802   -1.4630    0.4582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6032   -0.7828    1.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2898    0.6974    1.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6413    0.9933    0.1069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4078    0.5911   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291   -0.9278   -0.3717 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2575   -1.1959   -0.3897 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3085   -2.6162   -0.6820 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9975   -1.0929    0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5491   -1.5898    2.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2918   -1.4983    3.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996   -0.9163    3.1862 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742   -0.4177    2.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132    0.2305    2.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7102    0.7879    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317    0.7329   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644    1.2713   -1.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.9665   -1.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8023    0.0860   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2626   -0.4844    0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6831    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6318    2.0844   -3.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2449    2.3527   -1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3699    0.1532   -1.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5980    0.2168    0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2157   -1.9741    0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2033   -1.5810   -1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578   -1.2180    2.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7078   -0.8420    1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823    0.8705    1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392    1.3270    2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9292    2.0499    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4912    0.8272   -1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    1.1282   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4994   -1.3455   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5898   -0.7559   -1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0876   -3.0223   -0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3667   -2.1422    2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256   -1.8887    4.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7536    0.2809    2.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    1.2983    0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4329    3.0683   -1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567    1.6966   -2.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3794    1.8235   -0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527    0.0265   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831    0.0000    0.0000 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 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  1
  4 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  1
  9 37  1  0
  9 38  1  0
 10 39  1  6
 11 40  1  6
 12 41  1  0
 14 42  1  0
 15 43  1  0
 18 44  1  0
 19 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 25 50  1  0
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -6.591  -1.650   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.744   5.280   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.258  -2.420   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.412   2.200   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.412   0.660   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.411  -1.650   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.334  -1.393   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.744  -2.420   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.334  -0.367   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.257  -1.650   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.744   2.200   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.924  -0.110   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.924  -1.650   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.590  -2.420   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.078   2.970   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.411  -0.110   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.744   0.660   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.078  -0.110   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.257  -0.110   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.077   0.660   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       4.078  -1.650   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      -2.590   0.660   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0       0.077   2.200   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.078   4.510   0.000  0.00  0.00           O+0
HETATM   25 Cl   UNK     0       9.152   0.000   0.000  0.00  0.00          Cl+0
HETATM   26  H   UNK     0      -5.258  -0.880   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.590  -3.960   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.257   1.430   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.077  -0.880   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2   24                                                            
CONECT    3    1   13                                                       
CONECT    4    5   15                                                       
CONECT    5    4   18                                                       
CONECT    6    8   16                                                       
CONECT    7    9   14                                                       
CONECT    8    6   21                                                       
CONECT    9    7   22                                                       
CONECT   10   14   19                                                       
CONECT   11   15   17                                                       
CONECT   12   13   22                                                       
CONECT   13    3   12   14   26                                             
CONECT   14    7   10   13   27                                             
CONECT   15    4   11   24                                                  
CONECT   16    6   17   20                                                  
CONECT   17   11   16   18                                                  
CONECT   18    5   17   21                                                  
CONECT   19   10   20   22   28                                             
CONECT   20   16   19   23   29                                             
CONECT   21    8   18                                                       
CONECT   22    9   12   19                                                  
CONECT   23   20                                                            
CONECT   24    2   15                                                       
CONECT   26   13                                                            
CONECT   27   14                                                            
CONECT   28   19                                                            
CONECT   29   20                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0302140
HETATM    1  C1  UNL     1      -4.084   1.733  -2.099  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.493   0.657  -1.468  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.818   0.140  -0.266  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.457  -1.335  -0.353  1.00  0.00           C  
HETATM    5  N1  UNL     1      -2.180  -1.463   0.458  1.00  0.00           N  
HETATM    6  C5  UNL     1      -2.603  -0.783   1.669  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.290   0.697   1.588  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.641   0.993   0.107  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.408   0.591  -0.644  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.229  -0.928  -0.372  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.257  -1.196  -0.390  1.00  0.00           C  
HETATM   12  O1  UNL     1       0.308  -2.616  -0.682  1.00  0.00           O  
HETATM   13  C11 UNL     1       0.998  -1.093   0.848  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.549  -1.590   2.032  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.292  -1.498   3.180  1.00  0.00           C  
HETATM   16  N2  UNL     1       2.500  -0.916   3.186  1.00  0.00           N  
HETATM   17  C14 UNL     1       2.974  -0.418   2.027  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.213   0.231   2.023  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.710   0.788   0.856  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.032   0.733  -0.319  1.00  0.00           C  
HETATM   21  O2  UNL     1       4.464   1.271  -1.531  1.00  0.00           O  
HETATM   22  C18 UNL     1       5.661   1.966  -1.724  1.00  0.00           C  
HETATM   23  C19 UNL     1       2.802   0.086  -0.303  1.00  0.00           C  
HETATM   24  C20 UNL     1       2.263  -0.484   0.836  1.00  0.00           C  
HETATM   25 CL1  UNL     1       0.683   0.000   0.000  1.00  0.00          CL  
HETATM   26  H1  UNL     1      -4.632   2.084  -3.004  1.00  0.00           H  
HETATM   27  H2  UNL     1      -3.245   2.353  -1.846  1.00  0.00           H  
HETATM   28  H3  UNL     1      -5.370   0.153  -1.877  1.00  0.00           H  
HETATM   29  H4  UNL     1      -4.598   0.217   0.546  1.00  0.00           H  
HETATM   30  H5  UNL     1      -4.216  -1.974   0.100  1.00  0.00           H  
HETATM   31  H6  UNL     1      -3.203  -1.581  -1.382  1.00  0.00           H  
HETATM   32  H7  UNL     1      -2.258  -1.218   2.613  1.00  0.00           H  
HETATM   33  H8  UNL     1      -3.708  -0.842   1.793  1.00  0.00           H  
HETATM   34  H9  UNL     1      -1.182   0.870   1.717  1.00  0.00           H  
HETATM   35  H10 UNL     1      -2.839   1.327   2.275  1.00  0.00           H  
HETATM   36  H11 UNL     1      -2.929   2.050   0.015  1.00  0.00           H  
HETATM   37  H12 UNL     1      -1.491   0.827  -1.690  1.00  0.00           H  
HETATM   38  H13 UNL     1      -0.539   1.128  -0.237  1.00  0.00           H  
HETATM   39  H14 UNL     1      -1.499  -1.345  -1.428  1.00  0.00           H  
HETATM   40  H15 UNL     1       0.590  -0.756  -1.297  1.00  0.00           H  
HETATM   41  H16 UNL     1       1.088  -3.022  -0.235  1.00  0.00           H  
HETATM   42  H17 UNL     1      -0.367  -2.142   2.106  1.00  0.00           H  
HETATM   43  H18 UNL     1       0.926  -1.889   4.142  1.00  0.00           H  
HETATM   44  H19 UNL     1       4.754   0.281   2.946  1.00  0.00           H  
HETATM   45  H20 UNL     1       5.678   1.298   0.879  1.00  0.00           H  
HETATM   46  H21 UNL     1       5.433   3.068  -1.824  1.00  0.00           H  
HETATM   47  H22 UNL     1       6.157   1.697  -2.681  1.00  0.00           H  
HETATM   48  H23 UNL     1       6.379   1.823  -0.917  1.00  0.00           H  
HETATM   49  H24 UNL     1       2.253   0.027  -1.216  1.00  0.00           H  
HETATM   50  H25 UNL     1      -0.683   0.000   0.000  1.00  0.00           H  
CONECT    1    2    2   26   27
CONECT    2    3   28
CONECT    3    4    8   29
CONECT    4    5   30   31
CONECT    5    6   10
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9   36
CONECT    9   10   37   38
CONECT   10   11   39
CONECT   11   12   13   40
CONECT   12   41
CONECT   13   14   14   24
CONECT   14   15   42
CONECT   15   16   16   43
CONECT   16   17
CONECT   17   18   18   24
CONECT   18   19   44
CONECT   19   20   20   45
CONECT   20   21   23
CONECT   21   22
CONECT   22   46   47   48
CONECT   23   24   24   49
CONECT   25   50
END

HMDB0302140
     RDKit          3D
Quinine hydrochloride
 50 52  0  0  0  0  0  0  0  0999 V2000
   -4.0841    1.7325   -2.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931    0.6572   -1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8182    0.1396   -0.2664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4569   -1.3355   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1802   -1.4630    0.4582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6032   -0.7828    1.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2898    0.6974    1.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6413    0.9933    0.1069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4078    0.5911   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291   -0.9278   -0.3717 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2575   -1.1959   -0.3897 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3085   -2.6162   -0.6820 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9975   -1.0929    0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5491   -1.5898    2.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2918   -1.4983    3.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996   -0.9163    3.1862 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742   -0.4177    2.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132    0.2305    2.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7102    0.7879    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317    0.7329   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644    1.2713   -1.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.9665   -1.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8023    0.0860   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2626   -0.4844    0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6831    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6318    2.0844   -3.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2449    2.3527   -1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3699    0.1532   -1.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5980    0.2168    0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2157   -1.9741    0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2033   -1.5810   -1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578   -1.2180    2.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7078   -0.8420    1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823    0.8705    1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392    1.3270    2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9292    2.0499    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4912    0.8272   -1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    1.1282   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4994   -1.3455   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5898   -0.7559   -1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0876   -3.0223   -0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3667   -2.1422    2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256   -1.8887    4.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7536    0.2809    2.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    1.2983    0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4329    3.0683   -1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567    1.6966   -2.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3794    1.8235   -0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527    0.0265   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831    0.0000    0.0000 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 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  1
  4 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  1
  9 37  1  0
  9 38  1  0
 10 39  1  6
 11 40  1  6
 12 41  1  0
 14 42  1  0
 15 43  1  0
 18 44  1  0
 19 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 25 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₀H₂₅ClN₂O₂

Average Molecular Weight

360.88

Monoisotopic Molecular Weight

360.1604558

IUPAC Name

(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol hydrochloride

Traditional Name

quinine hydrochloride

CAS Registry Number

Not Available

SMILES

Cl.[H][C@@](O)(C1=C2C=C(OC)C=CC2=NC=C1)[C@]1([H])C[C@]2([H])CCN1C[C@]2([H])C=C

InChI Identifier

InChI=1S/C20H24N2O2.ClH/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;1H/t13-,14-,19-,20+;/m0./s1

InChI Key

LBSFSRMTJJPTCW-DSXUQNDKSA-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
Alcohol
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Amine
Hydrochloride
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	36.06 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
AllCCS	[M+H]+	186.053	32859911
AllCCS	[M+H-H2O]+	183.023	32859911
AllCCS	[M+Na]+	189.658	32859911
AllCCS	[M+NH4]+	188.854	32859911
AllCCS	[M-H]-	190.204	32859911
AllCCS	[M+Na-2H]-	190.735	32859911
AllCCS	[M+HCOO]-	191.466	32859911
DeepCCS	[M+H]+	173.957	30932474
DeepCCS	[M-H]-	171.518	30932474
DeepCCS	[M-2H]-	204.911	30932474
DeepCCS	[M+Na]+	181.274	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinine hydrochloride 10V, Positive-QTOF	splash10-03di-0009000000-fe94120cb338f72469fa	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinine hydrochloride 20V, Positive-QTOF	splash10-03di-0009000000-fe94120cb338f72469fa	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinine hydrochloride 40V, Positive-QTOF	splash10-03di-0009000000-fe94120cb338f72469fa	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinine hydrochloride 10V, Negative-QTOF	splash10-0a4i-0009000000-61b8f67e5992e289114f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinine hydrochloride 20V, Negative-QTOF	splash10-0a4i-0009000000-61b8f67e5992e289114f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinine hydrochloride 40V, Negative-QTOF	splash10-0a4i-0009000000-61b8f67e5992e289114f	2016-08-03	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

FDB002085

KNApSAcK ID

Not Available

Chemspider ID

82671

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Not Available

Showing metabocard for Quinine hydrochloride (HMDB0302140)

MOL for HMDB0302140 (Quinine hydrochloride)

3D MOL for HMDB0302140 (Quinine hydrochloride)

3D SDF for HMDB0302140 (Quinine hydrochloride)

3D-SDF for HMDB0302140 (Quinine hydrochloride)

PDB for HMDB0302140 (Quinine hydrochloride)

3D PDB for HMDB0302140 (Quinine hydrochloride)

SMILES for HMDB0302140 (Quinine hydrochloride)

INCHI for HMDB0302140 (Quinine hydrochloride)

Structure for HMDB0302140 (Quinine hydrochloride)

3D Structure for HMDB0302140 (Quinine hydrochloride)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra