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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:49:24 UTC

Update Date

2021-09-26 22:56:07 UTC

HMDB ID

HMDB0246810

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-Hydroxyprimaquine

Description

5-Hydroxyprimaquine, also known as 5-HPQ, belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system. Based on a literature review a significant number of articles have been published on 5-Hydroxyprimaquine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-hydroxyprimaquine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-Hydroxyprimaquine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0246810
     RDKit          3D
5-Hydroxyprimaquine
 41 42  0  0  0  0  0  0  0  0999 V2000
    1.7314    3.1278   -1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7092    2.1240   -1.0785 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856    0.8117   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782    0.4384   -0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7056   -0.8451   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281   -1.2849   -0.1493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962   -0.4379   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0491   -1.2973   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328    0.3837    1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0282    1.2796    1.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0638    2.2587    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2578    3.1126    0.1517 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249   -1.7851   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558   -3.0665    0.1092 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717   -4.0295    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992   -3.7228    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0411   -2.4225   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0704   -1.4453   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3725   -0.1402   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6770    0.2672   -0.8164 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649    4.1273   -1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683    3.1030   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    2.9397   -2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001    1.2027   -0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667   -2.3366   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7703    0.2332   -0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835   -2.1633   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4153   -1.6115    0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8649   -0.7575   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9110    0.9620    1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550   -0.2763    2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9809    0.7431    1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9277    1.8946    2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0584    1.8025   -0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992    2.9466    0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5855    3.1835    1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9954    2.7064   -0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980   -5.0671    0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322   -4.4822    0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972   -2.1686   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4852   -0.3082   -0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  5 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19  3  1  0
 18 13  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 20 41  1  0
M  END

  Mrv1652309112101492D          

 20 21  0  0  0  0            999 V2000
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 11 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246810

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C2=C(N=CC=C2)C(NC(C)CCCN)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N3O2/c1-10(5-3-7-16)18-12-9-13(20-2)15(19)11-6-4-8-17-14(11)12/h4,6,8-10,18-19H,3,5,7,16H2,1-2H3

> <INCHI_KEY>
DCIFAKQLYKKQAG-UHFFFAOYSA-N

> <FORMULA>
C15H21N3O2

> <MOLECULAR_WEIGHT>
275.352

> <EXACT_MASS>
275.163376928

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.807828876323857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[(5-aminopentan-2-yl)amino]-6-methoxyquinolin-5-ol

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
0.32410398210564745

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.41110514130744

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.841626714567644

> <JCHEM_PKA_STRONGEST_BASIC>
10.223051140973018

> <JCHEM_POLAR_SURFACE_AREA>
80.4

> <JCHEM_REFRACTIVITY>
80.4958

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[(5-aminopentan-2-yl)amino]-6-methoxyquinolin-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246810
     RDKit          3D
5-Hydroxyprimaquine
 41 42  0  0  0  0  0  0  0  0999 V2000
    1.7314    3.1278   -1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7092    2.1240   -1.0785 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856    0.8117   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782    0.4384   -0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7056   -0.8451   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281   -1.2849   -0.1493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962   -0.4379   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0491   -1.2973   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328    0.3837    1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0282    1.2796    1.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0638    2.2587    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2578    3.1126    0.1517 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249   -1.7851   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558   -3.0665    0.1092 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717   -4.0295    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992   -3.7228    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0411   -2.4225   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0704   -1.4453   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3725   -0.1402   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6770    0.2672   -0.8164 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649    4.1273   -1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683    3.1030   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    2.9397   -2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001    1.2027   -0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667   -2.3366   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7703    0.2332   -0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835   -2.1633   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4153   -1.6115    0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8649   -0.7575   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9110    0.9620    1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550   -0.2763    2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9809    0.7431    1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9277    1.8946    2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0584    1.8025   -0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992    2.9466    0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5855    3.1835    1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9954    2.7064   -0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980   -5.0671    0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322   -4.4822    0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972   -2.1686   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4852   -0.3082   -0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  5 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19  3  1  0
 18 13  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 20 41  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -9.336  -0.770   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      -2.667  -0.000   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    2    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   11                                                            
CONECT   19   10   20                                                       
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0246810
HETATM    1  C1  UNL     1       1.731   3.128  -1.226  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.709   2.124  -1.078  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.386   0.812  -0.778  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.078   0.438  -0.611  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.706  -0.845  -0.312  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.628  -1.285  -0.149  1.00  0.00           N  
HETATM    7  C5  UNL     1      -1.796  -0.438  -0.136  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.049  -1.297  -0.217  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.833   0.384   1.138  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.028   1.280   1.190  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.064   2.259   0.046  1.00  0.00           C  
HETATM   12  N2  UNL     1      -4.258   3.113   0.152  1.00  0.00           N  
HETATM   13  C10 UNL     1       1.725  -1.785  -0.181  1.00  0.00           C  
HETATM   14  N3  UNL     1       1.456  -3.066   0.109  1.00  0.00           N  
HETATM   15  C11 UNL     1       2.372  -4.029   0.252  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.699  -3.723   0.097  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.041  -2.422  -0.202  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.070  -1.445  -0.344  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.372  -0.140  -0.642  1.00  0.00           C  
HETATM   20  O2  UNL     1       4.677   0.267  -0.816  1.00  0.00           O  
HETATM   21  H1  UNL     1       2.165   4.127  -1.275  1.00  0.00           H  
HETATM   22  H2  UNL     1       0.968   3.103  -0.420  1.00  0.00           H  
HETATM   23  H3  UNL     1       1.201   2.940  -2.183  1.00  0.00           H  
HETATM   24  H4  UNL     1       0.300   1.203  -0.735  1.00  0.00           H  
HETATM   25  H5  UNL     1      -0.767  -2.337  -0.028  1.00  0.00           H  
HETATM   26  H6  UNL     1      -1.770   0.233  -0.993  1.00  0.00           H  
HETATM   27  H7  UNL     1      -2.783  -2.163  -0.866  1.00  0.00           H  
HETATM   28  H8  UNL     1      -3.415  -1.611   0.769  1.00  0.00           H  
HETATM   29  H9  UNL     1      -3.865  -0.758  -0.718  1.00  0.00           H  
HETATM   30  H10 UNL     1      -0.911   0.962   1.223  1.00  0.00           H  
HETATM   31  H11 UNL     1      -1.855  -0.276   2.036  1.00  0.00           H  
HETATM   32  H12 UNL     1      -3.981   0.743   1.291  1.00  0.00           H  
HETATM   33  H13 UNL     1      -2.928   1.895   2.129  1.00  0.00           H  
HETATM   34  H14 UNL     1      -3.058   1.803  -0.945  1.00  0.00           H  
HETATM   35  H15 UNL     1      -2.199   2.947   0.135  1.00  0.00           H  
HETATM   36  H16 UNL     1      -4.585   3.184   1.134  1.00  0.00           H  
HETATM   37  H17 UNL     1      -4.995   2.706  -0.481  1.00  0.00           H  
HETATM   38  H18 UNL     1       2.098  -5.067   0.491  1.00  0.00           H  
HETATM   39  H19 UNL     1       4.432  -4.482   0.209  1.00  0.00           H  
HETATM   40  H20 UNL     1       5.097  -2.169  -0.328  1.00  0.00           H  
HETATM   41  H21 UNL     1       5.485  -0.308  -0.749  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3
CONECT    3    4    4   19
CONECT    4    5   24
CONECT    5    6   13   13
CONECT    6    7   25
CONECT    7    8    9   26
CONECT    8   27   28   29
CONECT    9   10   30   31
CONECT   10   11   32   33
CONECT   11   12   34   35
CONECT   12   36   37
CONECT   13   14   18
CONECT   14   15   15
CONECT   15   16   38
CONECT   16   17   17   39
CONECT   17   18   40
CONECT   18   19   19
CONECT   19   20
CONECT   20   41
END

HMDB0246810
     RDKit          3D
5-Hydroxyprimaquine
 41 42  0  0  0  0  0  0  0  0999 V2000
    1.7314    3.1278   -1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7092    2.1240   -1.0785 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856    0.8117   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782    0.4384   -0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7056   -0.8451   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281   -1.2849   -0.1493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962   -0.4379   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0491   -1.2973   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328    0.3837    1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0282    1.2796    1.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0638    2.2587    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2578    3.1126    0.1517 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249   -1.7851   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558   -3.0665    0.1092 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717   -4.0295    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992   -3.7228    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0411   -2.4225   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0704   -1.4453   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3725   -0.1402   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6770    0.2672   -0.8164 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649    4.1273   -1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683    3.1030   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    2.9397   -2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001    1.2027   -0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667   -2.3366   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7703    0.2332   -0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835   -2.1633   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4153   -1.6115    0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8649   -0.7575   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9110    0.9620    1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550   -0.2763    2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9809    0.7431    1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9277    1.8946    2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0584    1.8025   -0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992    2.9466    0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5855    3.1835    1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9954    2.7064   -0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980   -5.0671    0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322   -4.4822    0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972   -2.1686   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4852   -0.3082   -0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  5 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19  3  1  0
 18 13  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 20 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Hydroxyprimaquine hydrobromide	HMDB
5-HPQ	HMDB

Chemical Formula

C₁₅H₂₁N₃O₂

Average Molecular Weight

275.352

Monoisotopic Molecular Weight

275.163376928

IUPAC Name

8-[(5-aminopentan-2-yl)amino]-6-methoxyquinolin-5-ol

Traditional Name

8-[(5-aminopentan-2-yl)amino]-6-methoxyquinolin-5-ol

CAS Registry Number

Not Available

SMILES

COC1=C(O)C2=C(N=CC=C2)C(NC(C)CCCN)=C1

InChI Identifier

InChI=1S/C15H21N3O2/c1-10(5-3-7-16)18-12-9-13(20-2)15(19)11-6-4-8-17-14(11)12/h4,6,8-10,18-19H,3,5,7,16H2,1-2H3

InChI Key

DCIFAKQLYKKQAG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Aminoquinolines and derivatives

Direct Parent

Aminoquinolines and derivatives

Alternative Parents

Substituents

Aminoquinoline
Methoxyaniline
Anisole
Phenol ether
Alkyl aryl ether
Phenol
Secondary aliphatic/aromatic amine
Benzenoid
Pyridine
Heteroaromatic compound
Ether
Azacycle
Secondary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organic oxygen compound
Primary amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

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	2.5	ALOGPS
logP	0.32	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	8.84	ChemAxon
pKa (Strongest Basic)	10.22	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	80.4 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	80.5 m³·mol⁻¹	ChemAxon
Polarizability	30.81 Å³	ChemAxon
Number of Rings	2	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]+	171.295	30932474
DeepCCS	[M-H]-	168.937	30932474
DeepCCS	[M-2H]-	201.823	30932474
DeepCCS	[M+Na]+	177.388	30932474
AllCCS	[M+H]+	166.9	32859911
AllCCS	[M+H-H2O]+	163.6	32859911
AllCCS	[M+NH4]+	170.0	32859911
AllCCS	[M+Na]+	170.8	32859911
AllCCS	[M-H]-	167.5	32859911
AllCCS	[M+Na-2H]-	167.7	32859911
AllCCS	[M+HCOO]-	168.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxyprimaquine	COC1=C(O)C2=C(N=CC=C2)C(NC(C)CCCN)=C1	3467.1	Standard polar	33892256
5-Hydroxyprimaquine	COC1=C(O)C2=C(N=CC=C2)C(NC(C)CCCN)=C1	2505.5	Standard non polar	33892256
5-Hydroxyprimaquine	COC1=C(O)C2=C(N=CC=C2)C(NC(C)CCCN)=C1	2589.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxyprimaquine,2TMS,isomer #1	COC1=CC(NC(C)CCCN[Si](C)(C)C)=C2N=CC=CC2=C1O[Si](C)(C)C	2686.5	Semi standard non polar	33892256
5-Hydroxyprimaquine,2TMS,isomer #1	COC1=CC(NC(C)CCCN[Si](C)(C)C)=C2N=CC=CC2=C1O[Si](C)(C)C	2596.1	Standard non polar	33892256
5-Hydroxyprimaquine,2TMS,isomer #1	COC1=CC(NC(C)CCCN[Si](C)(C)C)=C2N=CC=CC2=C1O[Si](C)(C)C	3327.8	Standard polar	33892256
5-Hydroxyprimaquine,2TMS,isomer #2	COC1=CC(N(C(C)CCCN)[Si](C)(C)C)=C2N=CC=CC2=C1O[Si](C)(C)C	2534.6	Semi standard non polar	33892256
5-Hydroxyprimaquine,2TMS,isomer #2	COC1=CC(N(C(C)CCCN)[Si](C)(C)C)=C2N=CC=CC2=C1O[Si](C)(C)C	2559.9	Standard non polar	33892256
5-Hydroxyprimaquine,2TMS,isomer #2	COC1=CC(N(C(C)CCCN)[Si](C)(C)C)=C2N=CC=CC2=C1O[Si](C)(C)C	3312.4	Standard polar	33892256
5-Hydroxyprimaquine,2TMS,isomer #3	COC1=CC(N(C(C)CCCN[Si](C)(C)C)[Si](C)(C)C)=C2N=CC=CC2=C1O	2566.6	Semi standard non polar	33892256
5-Hydroxyprimaquine,2TMS,isomer #3	COC1=CC(N(C(C)CCCN[Si](C)(C)C)[Si](C)(C)C)=C2N=CC=CC2=C1O	2709.2	Standard non polar	33892256
5-Hydroxyprimaquine,2TMS,isomer #3	COC1=CC(N(C(C)CCCN[Si](C)(C)C)[Si](C)(C)C)=C2N=CC=CC2=C1O	3238.0	Standard polar	33892256
5-Hydroxyprimaquine,2TMS,isomer #4	COC1=CC(NC(C)CCCN([Si](C)(C)C)[Si](C)(C)C)=C2N=CC=CC2=C1O	2780.4	Semi standard non polar	33892256
5-Hydroxyprimaquine,2TMS,isomer #4	COC1=CC(NC(C)CCCN([Si](C)(C)C)[Si](C)(C)C)=C2N=CC=CC2=C1O	2750.9	Standard non polar	33892256
5-Hydroxyprimaquine,2TMS,isomer #4	COC1=CC(NC(C)CCCN([Si](C)(C)C)[Si](C)(C)C)=C2N=CC=CC2=C1O	3541.9	Standard polar	33892256
5-Hydroxyprimaquine,3TMS,isomer #1	COC1=CC(N(C(C)CCCN[Si](C)(C)C)[Si](C)(C)C)=C2N=CC=CC2=C1O[Si](C)(C)C	2605.6	Semi standard non polar	33892256
5-Hydroxyprimaquine,3TMS,isomer #1	COC1=CC(N(C(C)CCCN[Si](C)(C)C)[Si](C)(C)C)=C2N=CC=CC2=C1O[Si](C)(C)C	2645.5	Standard non polar	33892256
5-Hydroxyprimaquine,3TMS,isomer #1	COC1=CC(N(C(C)CCCN[Si](C)(C)C)[Si](C)(C)C)=C2N=CC=CC2=C1O[Si](C)(C)C	2988.5	Standard polar	33892256
5-Hydroxyprimaquine,3TMS,isomer #2	COC1=CC(NC(C)CCCN([Si](C)(C)C)[Si](C)(C)C)=C2N=CC=CC2=C1O[Si](C)(C)C	2806.7	Semi standard non polar	33892256
5-Hydroxyprimaquine,3TMS,isomer #2	COC1=CC(NC(C)CCCN([Si](C)(C)C)[Si](C)(C)C)=C2N=CC=CC2=C1O[Si](C)(C)C	2711.0	Standard non polar	33892256
5-Hydroxyprimaquine,3TMS,isomer #2	COC1=CC(NC(C)CCCN([Si](C)(C)C)[Si](C)(C)C)=C2N=CC=CC2=C1O[Si](C)(C)C	3236.9	Standard polar	33892256
5-Hydroxyprimaquine,3TMS,isomer #3	COC1=CC(N(C(C)CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C2N=CC=CC2=C1O	2762.2	Semi standard non polar	33892256
5-Hydroxyprimaquine,3TMS,isomer #3	COC1=CC(N(C(C)CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C2N=CC=CC2=C1O	2836.0	Standard non polar	33892256
5-Hydroxyprimaquine,3TMS,isomer #3	COC1=CC(N(C(C)CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C2N=CC=CC2=C1O	3140.8	Standard polar	33892256
5-Hydroxyprimaquine,4TMS,isomer #1	COC1=CC(N(C(C)CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C2N=CC=CC2=C1O[Si](C)(C)C	2827.2	Semi standard non polar	33892256
5-Hydroxyprimaquine,4TMS,isomer #1	COC1=CC(N(C(C)CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C2N=CC=CC2=C1O[Si](C)(C)C	2746.8	Standard non polar	33892256
5-Hydroxyprimaquine,4TMS,isomer #1	COC1=CC(N(C(C)CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C2N=CC=CC2=C1O[Si](C)(C)C	2932.8	Standard polar	33892256
5-Hydroxyprimaquine,2TBDMS,isomer #1	COC1=CC(NC(C)CCCN[Si](C)(C)C(C)(C)C)=C2N=CC=CC2=C1O[Si](C)(C)C(C)(C)C	3100.0	Semi standard non polar	33892256
5-Hydroxyprimaquine,2TBDMS,isomer #1	COC1=CC(NC(C)CCCN[Si](C)(C)C(C)(C)C)=C2N=CC=CC2=C1O[Si](C)(C)C(C)(C)C	2941.8	Standard non polar	33892256
5-Hydroxyprimaquine,2TBDMS,isomer #1	COC1=CC(NC(C)CCCN[Si](C)(C)C(C)(C)C)=C2N=CC=CC2=C1O[Si](C)(C)C(C)(C)C	3463.2	Standard polar	33892256
5-Hydroxyprimaquine,2TBDMS,isomer #2	COC1=CC(N(C(C)CCCN)[Si](C)(C)C(C)(C)C)=C2N=CC=CC2=C1O[Si](C)(C)C(C)(C)C	2992.0	Semi standard non polar	33892256
5-Hydroxyprimaquine,2TBDMS,isomer #2	COC1=CC(N(C(C)CCCN)[Si](C)(C)C(C)(C)C)=C2N=CC=CC2=C1O[Si](C)(C)C(C)(C)C	2961.2	Standard non polar	33892256
5-Hydroxyprimaquine,2TBDMS,isomer #2	COC1=CC(N(C(C)CCCN)[Si](C)(C)C(C)(C)C)=C2N=CC=CC2=C1O[Si](C)(C)C(C)(C)C	3422.0	Standard polar	33892256
5-Hydroxyprimaquine,2TBDMS,isomer #3	COC1=CC(N(C(C)CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CC=CC2=C1O	3067.1	Semi standard non polar	33892256
5-Hydroxyprimaquine,2TBDMS,isomer #3	COC1=CC(N(C(C)CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CC=CC2=C1O	3076.8	Standard non polar	33892256
5-Hydroxyprimaquine,2TBDMS,isomer #3	COC1=CC(N(C(C)CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CC=CC2=C1O	3367.4	Standard polar	33892256
5-Hydroxyprimaquine,2TBDMS,isomer #4	COC1=CC(NC(C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CC=CC2=C1O	3226.8	Semi standard non polar	33892256
5-Hydroxyprimaquine,2TBDMS,isomer #4	COC1=CC(NC(C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CC=CC2=C1O	3083.4	Standard non polar	33892256
5-Hydroxyprimaquine,2TBDMS,isomer #4	COC1=CC(NC(C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CC=CC2=C1O	3598.1	Standard polar	33892256
5-Hydroxyprimaquine,3TBDMS,isomer #1	COC1=CC(N(C(C)CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CC=CC2=C1O[Si](C)(C)C(C)(C)C	3231.3	Semi standard non polar	33892256
5-Hydroxyprimaquine,3TBDMS,isomer #1	COC1=CC(N(C(C)CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CC=CC2=C1O[Si](C)(C)C(C)(C)C	3177.9	Standard non polar	33892256
5-Hydroxyprimaquine,3TBDMS,isomer #1	COC1=CC(N(C(C)CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CC=CC2=C1O[Si](C)(C)C(C)(C)C	3268.6	Standard polar	33892256
5-Hydroxyprimaquine,3TBDMS,isomer #2	COC1=CC(NC(C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CC=CC2=C1O[Si](C)(C)C(C)(C)C	3456.1	Semi standard non polar	33892256
5-Hydroxyprimaquine,3TBDMS,isomer #2	COC1=CC(NC(C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CC=CC2=C1O[Si](C)(C)C(C)(C)C	3213.1	Standard non polar	33892256
5-Hydroxyprimaquine,3TBDMS,isomer #2	COC1=CC(NC(C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CC=CC2=C1O[Si](C)(C)C(C)(C)C	3442.2	Standard polar	33892256
5-Hydroxyprimaquine,3TBDMS,isomer #3	COC1=CC(N(C(C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CC=CC2=C1O	3454.3	Semi standard non polar	33892256
5-Hydroxyprimaquine,3TBDMS,isomer #3	COC1=CC(N(C(C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CC=CC2=C1O	3347.3	Standard non polar	33892256
5-Hydroxyprimaquine,3TBDMS,isomer #3	COC1=CC(N(C(C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CC=CC2=C1O	3345.8	Standard polar	33892256
5-Hydroxyprimaquine,4TBDMS,isomer #1	COC1=CC(N(C(C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CC=CC2=C1O[Si](C)(C)C(C)(C)C	3652.0	Semi standard non polar	33892256
5-Hydroxyprimaquine,4TBDMS,isomer #1	COC1=CC(N(C(C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CC=CC2=C1O[Si](C)(C)C(C)(C)C	3407.6	Standard non polar	33892256
5-Hydroxyprimaquine,4TBDMS,isomer #1	COC1=CC(N(C(C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CC=CC2=C1O[Si](C)(C)C(C)(C)C	3258.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxyprimaquine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-7290000000-be22e00463b0dfc309c5	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxyprimaquine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxyprimaquine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxyprimaquine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxyprimaquine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxyprimaquine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxyprimaquine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxyprimaquine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyprimaquine 10V, Positive-QTOF	splash10-004i-0090000000-de071c9843459574a7af	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyprimaquine 20V, Positive-QTOF	splash10-0a4i-0290000000-7266edf144f958d5d1b5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyprimaquine 40V, Positive-QTOF	splash10-01bl-6940000000-10258625aad4efe5c1eb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyprimaquine 10V, Negative-QTOF	splash10-00di-0090000000-a28b70ab3928f4d892b2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyprimaquine 20V, Negative-QTOF	splash10-00di-0290000000-8c8b376d0e55e7febe18	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyprimaquine 40V, Negative-QTOF	splash10-00di-1940000000-8362f9e32ded8e57b6a7	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

19991192

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135516690

PDB ID

Not Available

ChEBI ID

190367

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 5-Hydroxyprimaquine (HMDB0246810)

MOL for HMDB0246810 (5-Hydroxyprimaquine)

3D MOL for HMDB0246810 (5-Hydroxyprimaquine)

3D SDF for HMDB0246810 (5-Hydroxyprimaquine)

3D-SDF for HMDB0246810 (5-Hydroxyprimaquine)

PDB for HMDB0246810 (5-Hydroxyprimaquine)

3D PDB for HMDB0246810 (5-Hydroxyprimaquine)

SMILES for HMDB0246810 (5-Hydroxyprimaquine)

INCHI for HMDB0246810 (5-Hydroxyprimaquine)

Structure for HMDB0246810 (5-Hydroxyprimaquine)

3D Structure for HMDB0246810 (5-Hydroxyprimaquine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra