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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:36:34 UTC

Update Date

2021-09-26 22:59:22 UTC

HMDB ID

HMDB0248865

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Baquiloprim

Description

Baquiloprim 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 small amount of articles have been published on Baquiloprim. This compound has been identified in human blood as reported by (PMID: 31557052 ). Baquiloprim is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Baquiloprim 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

HMDB0248865
     RDKit          3D
Baquiloprim
 43 45  0  0  0  0  0  0  0  0999 V2000
   -2.2318    2.5179    1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193    1.2154    1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388    1.0186    1.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686   -0.1956    1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892   -0.2232    1.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298    0.2149    0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769    1.6171    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7182    2.1270   -0.5734 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3656    1.3652   -1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1386    1.9396   -2.5203 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2391    0.0397   -1.3229 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4907   -0.5344   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239   -1.9476   -0.2565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024   -1.1810    0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3617   -2.4255    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093   -3.4412   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924   -3.2506   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471   -2.0481   -0.4652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5197   -1.0323    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547    0.1811    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857    0.3281   -0.0829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6569   -0.0013    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7217    0.8451   -1.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015    2.3404    1.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236    3.1231    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049    3.0833    2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    1.7990    1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    0.4687    2.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264   -1.2117    2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    2.2346    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5404    1.2960   -3.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2964    2.9584   -2.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706   -2.5874   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7258   -2.3349    0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3513   -2.5482    0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660   -4.3890   -0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1639   -4.0424   -1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3861   -0.3889    1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2831   -0.7798    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3403    0.8787    0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6710    1.4469   -1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8472    1.4929   -1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708    0.0313   -2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
  4 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
 21 23  1  0
 20  2  1  0
 12  6  1  0
 19 14  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
 10 31  1  0
 10 32  1  0
 13 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 22 38  1  0
 22 39  1  0
 22 40  1  0
 23 41  1  0
 23 42  1  0
 23 43  1  0
M  END


  Mrv1652309112104362D          

 23 25  0  0  0  0            999 V2000
   -1.4289   -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
    0.0000   -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
    1.4289   -0.0000    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   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
   -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  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248865

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C1=C(C)C=C(CC2=CN=C(N)N=C2N)C2=C1N=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N6/c1-10-7-11(8-12-9-21-17(19)22-16(12)18)13-5-4-6-20-14(13)15(10)23(2)3/h4-7,9H,8H2,1-3H3,(H4,18,19,21,22)

> <INCHI_KEY>
AIOWJIMWVFWROP-UHFFFAOYSA-N

> <FORMULA>
C17H20N6

> <MOLECULAR_WEIGHT>
308.389

> <EXACT_MASS>
308.174944668

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.42199997960118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[8-(dimethylamino)-7-methylquinolin-5-yl]methyl}pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.536041030333333

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.32898520321178

> <JCHEM_PKA_STRONGEST_BASIC>
7.155260564080508

> <JCHEM_POLAR_SURFACE_AREA>
93.94999999999999

> <JCHEM_REFRACTIVITY>
95.51089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[8-(dimethylamino)-7-methylquinolin-5-yl]methyl}pyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248865
     RDKit          3D
Baquiloprim
 43 45  0  0  0  0  0  0  0  0999 V2000
   -2.2318    2.5179    1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193    1.2154    1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388    1.0186    1.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686   -0.1956    1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892   -0.2232    1.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298    0.2149    0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769    1.6171    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7182    2.1270   -0.5734 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3656    1.3652   -1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1386    1.9396   -2.5203 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2391    0.0397   -1.3229 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4907   -0.5344   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239   -1.9476   -0.2565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024   -1.1810    0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3617   -2.4255    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093   -3.4412   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924   -3.2506   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471   -2.0481   -0.4652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5197   -1.0323    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547    0.1811    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857    0.3281   -0.0829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6569   -0.0013    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7217    0.8451   -1.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015    2.3404    1.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236    3.1231    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049    3.0833    2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    1.7990    1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    0.4687    2.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264   -1.2117    2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    2.2346    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5404    1.2960   -3.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2964    2.9584   -2.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706   -2.5874   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7258   -2.3349    0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3513   -2.5482    0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660   -4.3890   -0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1639   -4.0424   -1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3861   -0.3889    1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2831   -0.7798    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3403    0.8787    0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6710    1.4469   -1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8472    1.4929   -1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708    0.0313   -2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
  4 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
 21 23  1  0
 20  2  1  0
 12  6  1  0
 19 14  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
 10 31  1  0
 10 32  1  0
 13 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 22 38  1  0
 22 39  1  0
 22 40  1  0
 23 41  1  0
 23 42  1  0
 23 43  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      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -4.001   2.310   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -2.667   4.620   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       0.000   4.620   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      -5.335   4.620   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4   21                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    5   11   12                                                  
CONECT   11   10    2                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18                                                            
CONECT   20   16                                                            
CONECT   21    3   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0248865
HETATM    1  C1  UNL     1      -2.232   2.518   1.259  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.519   1.215   1.023  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.239   1.019   1.441  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.469  -0.196   1.240  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.889  -0.223   1.637  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.830   0.215   0.579  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.977   1.617   0.415  1.00  0.00           C  
HETATM    8  N1  UNL     1       3.718   2.127  -0.573  1.00  0.00           N  
HETATM    9  C8  UNL     1       4.366   1.365  -1.466  1.00  0.00           C  
HETATM   10  N2  UNL     1       5.139   1.940  -2.520  1.00  0.00           N  
HETATM   11  N3  UNL     1       4.239   0.040  -1.323  1.00  0.00           N  
HETATM   12  C9  UNL     1       3.491  -0.534  -0.324  1.00  0.00           C  
HETATM   13  N4  UNL     1       3.524  -1.948  -0.257  1.00  0.00           N  
HETATM   14  C10 UNL     1      -0.202  -1.181   0.602  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.362  -2.426   0.372  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.309  -3.441  -0.259  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.592  -3.251  -0.689  1.00  0.00           C  
HETATM   18  N5  UNL     1      -2.147  -2.048  -0.465  1.00  0.00           N  
HETATM   19  C14 UNL     1      -1.520  -1.032   0.149  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.155   0.181   0.375  1.00  0.00           C  
HETATM   21  N6  UNL     1      -3.486   0.328  -0.083  1.00  0.00           N  
HETATM   22  C16 UNL     1      -4.657  -0.001   0.700  1.00  0.00           C  
HETATM   23  C17 UNL     1      -3.722   0.845  -1.427  1.00  0.00           C  
HETATM   24  H1  UNL     1      -3.202   2.340   1.797  1.00  0.00           H  
HETATM   25  H2  UNL     1      -2.324   3.123   0.355  1.00  0.00           H  
HETATM   26  H3  UNL     1      -1.605   3.083   2.006  1.00  0.00           H  
HETATM   27  H4  UNL     1       0.279   1.799   1.953  1.00  0.00           H  
HETATM   28  H5  UNL     1       2.054   0.469   2.506  1.00  0.00           H  
HETATM   29  H6  UNL     1       2.226  -1.212   2.001  1.00  0.00           H  
HETATM   30  H7  UNL     1       2.460   2.235   1.132  1.00  0.00           H  
HETATM   31  H8  UNL     1       5.540   1.296  -3.228  1.00  0.00           H  
HETATM   32  H9  UNL     1       5.296   2.958  -2.591  1.00  0.00           H  
HETATM   33  H10 UNL     1       3.371  -2.587  -1.071  1.00  0.00           H  
HETATM   34  H11 UNL     1       3.726  -2.335   0.719  1.00  0.00           H  
HETATM   35  H12 UNL     1       1.351  -2.548   0.774  1.00  0.00           H  
HETATM   36  H13 UNL     1       0.166  -4.389  -0.421  1.00  0.00           H  
HETATM   37  H14 UNL     1      -2.164  -4.042  -1.203  1.00  0.00           H  
HETATM   38  H15 UNL     1      -4.386  -0.389   1.706  1.00  0.00           H  
HETATM   39  H16 UNL     1      -5.283  -0.780   0.179  1.00  0.00           H  
HETATM   40  H17 UNL     1      -5.340   0.879   0.825  1.00  0.00           H  
HETATM   41  H18 UNL     1      -4.671   1.447  -1.441  1.00  0.00           H  
HETATM   42  H19 UNL     1      -2.847   1.493  -1.728  1.00  0.00           H  
HETATM   43  H20 UNL     1      -3.871   0.031  -2.167  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    3   20
CONECT    3    4   27
CONECT    4    5   14   14
CONECT    5    6   28   29
CONECT    6    7    7   12
CONECT    7    8   30
CONECT    8    9    9
CONECT    9   10   11
CONECT   10   31   32
CONECT   11   12   12
CONECT   12   13
CONECT   13   33   34
CONECT   14   15   19
CONECT   15   16   16   35
CONECT   16   17   36
CONECT   17   18   18   37
CONECT   18   19
CONECT   19   20   20
CONECT   20   21
CONECT   21   22   23
CONECT   22   38   39   40
CONECT   23   41   42   43
END

HMDB0248865
     RDKit          3D
Baquiloprim
 43 45  0  0  0  0  0  0  0  0999 V2000
   -2.2318    2.5179    1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193    1.2154    1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388    1.0186    1.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686   -0.1956    1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892   -0.2232    1.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298    0.2149    0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769    1.6171    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7182    2.1270   -0.5734 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3656    1.3652   -1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1386    1.9396   -2.5203 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2391    0.0397   -1.3229 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4907   -0.5344   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239   -1.9476   -0.2565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024   -1.1810    0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3617   -2.4255    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093   -3.4412   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924   -3.2506   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471   -2.0481   -0.4652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5197   -1.0323    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547    0.1811    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857    0.3281   -0.0829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6569   -0.0013    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7217    0.8451   -1.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015    2.3404    1.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236    3.1231    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049    3.0833    2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    1.7990    1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    0.4687    2.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264   -1.2117    2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    2.2346    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5404    1.2960   -3.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2964    2.9584   -2.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706   -2.5874   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7258   -2.3349    0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3513   -2.5482    0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660   -4.3890   -0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1639   -4.0424   -1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3861   -0.3889    1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2831   -0.7798    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3403    0.8787    0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6710    1.4469   -1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8472    1.4929   -1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708    0.0313   -2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
  4 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
 21 23  1  0
 20  2  1  0
 12  6  1  0
 19 14  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
 10 31  1  0
 10 32  1  0
 13 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 22 38  1  0
 22 39  1  0
 22 40  1  0
 23 41  1  0
 23 42  1  0
 23 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,4-Diamino-5-(8-dimethylamino-7-methyl-5-quinolylmethyl)pyrimidine	HMDB

Chemical Formula

C₁₇H₂₀N₆

Average Molecular Weight

308.389

Monoisotopic Molecular Weight

308.174944668

IUPAC Name

5-{[8-(dimethylamino)-7-methylquinolin-5-yl]methyl}pyrimidine-2,4-diamine

Traditional Name

5-{[8-(dimethylamino)-7-methylquinolin-5-yl]methyl}pyrimidine-2,4-diamine

CAS Registry Number

Not Available

SMILES

CN(C)C1=C(C)C=C(CC2=CN=C(N)N=C2N)C2=C1N=CC=C2

InChI Identifier

InChI=1S/C17H20N6/c1-10-7-11(8-12-9-21-17(19)22-16(12)18)13-5-4-6-20-14(13)15(10)23(2)3/h4-7,9H,8H2,1-3H3,(H4,18,19,21,22)

InChI Key

AIOWJIMWVFWROP-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
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aminopyrimidine
Imidolactam
Benzenoid
Pyrimidine
Pyridine
Heteroaromatic compound
Tertiary amine
Azacycle
Amine
Primary amine
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
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	2.36	ALOGPS
logP	2.54	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	17.33	ChemAxon
pKa (Strongest Basic)	7.16	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.95 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	95.51 m³·mol⁻¹	ChemAxon
Polarizability	33.42 Å³	ChemAxon
Number of Rings	3	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]+	173.289	30932474
DeepCCS	[M-H]-	170.931	30932474
DeepCCS	[M-2H]-	204.5	30932474
DeepCCS	[M+Na]+	179.727	30932474
AllCCS	[M+H]+	175.2	32859911
AllCCS	[M+H-H2O]+	171.8	32859911
AllCCS	[M+NH4]+	178.3	32859911
AllCCS	[M+Na]+	179.2	32859911
AllCCS	[M-H]-	179.6	32859911
AllCCS	[M+Na-2H]-	179.5	32859911
AllCCS	[M+HCOO]-	179.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Baquiloprim	CN(C)C1=C(C)C=C(CC2=CN=C(N)N=C2N)C2=C1N=CC=C2	3659.4	Standard polar	33892256
Baquiloprim	CN(C)C1=C(C)C=C(CC2=CN=C(N)N=C2N)C2=C1N=CC=C2	2841.1	Standard non polar	33892256
Baquiloprim	CN(C)C1=C(C)C=C(CC2=CN=C(N)N=C2N)C2=C1N=CC=C2	3092.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Baquiloprim,1TMS,isomer #1	CC1=CC(CC2=CN=C(N[Si](C)(C)C)N=C2N)=C2C=CC=NC2=C1N(C)C	2990.4	Semi standard non polar	33892256
Baquiloprim,1TMS,isomer #1	CC1=CC(CC2=CN=C(N[Si](C)(C)C)N=C2N)=C2C=CC=NC2=C1N(C)C	2878.3	Standard non polar	33892256
Baquiloprim,1TMS,isomer #1	CC1=CC(CC2=CN=C(N[Si](C)(C)C)N=C2N)=C2C=CC=NC2=C1N(C)C	4477.3	Standard polar	33892256
Baquiloprim,1TMS,isomer #2	CC1=CC(CC2=CN=C(N)N=C2N[Si](C)(C)C)=C2C=CC=NC2=C1N(C)C	3015.1	Semi standard non polar	33892256
Baquiloprim,1TMS,isomer #2	CC1=CC(CC2=CN=C(N)N=C2N[Si](C)(C)C)=C2C=CC=NC2=C1N(C)C	2888.0	Standard non polar	33892256
Baquiloprim,1TMS,isomer #2	CC1=CC(CC2=CN=C(N)N=C2N[Si](C)(C)C)=C2C=CC=NC2=C1N(C)C	4330.0	Standard polar	33892256
Baquiloprim,2TMS,isomer #1	CC1=CC(CC2=CN=C(N[Si](C)(C)C)N=C2N[Si](C)(C)C)=C2C=CC=NC2=C1N(C)C	2968.4	Semi standard non polar	33892256
Baquiloprim,2TMS,isomer #1	CC1=CC(CC2=CN=C(N[Si](C)(C)C)N=C2N[Si](C)(C)C)=C2C=CC=NC2=C1N(C)C	2891.9	Standard non polar	33892256
Baquiloprim,2TMS,isomer #1	CC1=CC(CC2=CN=C(N[Si](C)(C)C)N=C2N[Si](C)(C)C)=C2C=CC=NC2=C1N(C)C	4136.2	Standard polar	33892256
Baquiloprim,2TMS,isomer #2	CC1=CC(CC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N)=C2C=CC=NC2=C1N(C)C	2971.7	Semi standard non polar	33892256
Baquiloprim,2TMS,isomer #2	CC1=CC(CC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N)=C2C=CC=NC2=C1N(C)C	2951.6	Standard non polar	33892256
Baquiloprim,2TMS,isomer #2	CC1=CC(CC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N)=C2C=CC=NC2=C1N(C)C	4186.8	Standard polar	33892256
Baquiloprim,2TMS,isomer #3	CC1=CC(CC2=CN=C(N)N=C2N([Si](C)(C)C)[Si](C)(C)C)=C2C=CC=NC2=C1N(C)C	2910.3	Semi standard non polar	33892256
Baquiloprim,2TMS,isomer #3	CC1=CC(CC2=CN=C(N)N=C2N([Si](C)(C)C)[Si](C)(C)C)=C2C=CC=NC2=C1N(C)C	2977.6	Standard non polar	33892256
Baquiloprim,2TMS,isomer #3	CC1=CC(CC2=CN=C(N)N=C2N([Si](C)(C)C)[Si](C)(C)C)=C2C=CC=NC2=C1N(C)C	4097.0	Standard polar	33892256
Baquiloprim,3TMS,isomer #1	CC1=CC(CC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N[Si](C)(C)C)=C2C=CC=NC2=C1N(C)C	2967.4	Semi standard non polar	33892256
Baquiloprim,3TMS,isomer #1	CC1=CC(CC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N[Si](C)(C)C)=C2C=CC=NC2=C1N(C)C	2919.9	Standard non polar	33892256
Baquiloprim,3TMS,isomer #1	CC1=CC(CC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N[Si](C)(C)C)=C2C=CC=NC2=C1N(C)C	3795.4	Standard polar	33892256
Baquiloprim,3TMS,isomer #2	CC1=CC(CC2=CN=C(N[Si](C)(C)C)N=C2N([Si](C)(C)C)[Si](C)(C)C)=C2C=CC=NC2=C1N(C)C	2958.2	Semi standard non polar	33892256
Baquiloprim,3TMS,isomer #2	CC1=CC(CC2=CN=C(N[Si](C)(C)C)N=C2N([Si](C)(C)C)[Si](C)(C)C)=C2C=CC=NC2=C1N(C)C	2938.2	Standard non polar	33892256
Baquiloprim,3TMS,isomer #2	CC1=CC(CC2=CN=C(N[Si](C)(C)C)N=C2N([Si](C)(C)C)[Si](C)(C)C)=C2C=CC=NC2=C1N(C)C	3863.8	Standard polar	33892256
Baquiloprim,4TMS,isomer #1	CC1=CC(CC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N([Si](C)(C)C)[Si](C)(C)C)=C2C=CC=NC2=C1N(C)C	3009.7	Semi standard non polar	33892256
Baquiloprim,4TMS,isomer #1	CC1=CC(CC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N([Si](C)(C)C)[Si](C)(C)C)=C2C=CC=NC2=C1N(C)C	2949.7	Standard non polar	33892256
Baquiloprim,4TMS,isomer #1	CC1=CC(CC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N([Si](C)(C)C)[Si](C)(C)C)=C2C=CC=NC2=C1N(C)C	3545.9	Standard polar	33892256
Baquiloprim,1TBDMS,isomer #1	CC1=CC(CC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N)=C2C=CC=NC2=C1N(C)C	3173.6	Semi standard non polar	33892256
Baquiloprim,1TBDMS,isomer #1	CC1=CC(CC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N)=C2C=CC=NC2=C1N(C)C	3074.9	Standard non polar	33892256
Baquiloprim,1TBDMS,isomer #1	CC1=CC(CC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N)=C2C=CC=NC2=C1N(C)C	4461.4	Standard polar	33892256
Baquiloprim,1TBDMS,isomer #2	CC1=CC(CC2=CN=C(N)N=C2N[Si](C)(C)C(C)(C)C)=C2C=CC=NC2=C1N(C)C	3183.1	Semi standard non polar	33892256
Baquiloprim,1TBDMS,isomer #2	CC1=CC(CC2=CN=C(N)N=C2N[Si](C)(C)C(C)(C)C)=C2C=CC=NC2=C1N(C)C	3091.8	Standard non polar	33892256
Baquiloprim,1TBDMS,isomer #2	CC1=CC(CC2=CN=C(N)N=C2N[Si](C)(C)C(C)(C)C)=C2C=CC=NC2=C1N(C)C	4334.6	Standard polar	33892256
Baquiloprim,2TBDMS,isomer #1	CC1=CC(CC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N[Si](C)(C)C(C)(C)C)=C2C=CC=NC2=C1N(C)C	3288.9	Semi standard non polar	33892256
Baquiloprim,2TBDMS,isomer #1	CC1=CC(CC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N[Si](C)(C)C(C)(C)C)=C2C=CC=NC2=C1N(C)C	3281.9	Standard non polar	33892256
Baquiloprim,2TBDMS,isomer #1	CC1=CC(CC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N[Si](C)(C)C(C)(C)C)=C2C=CC=NC2=C1N(C)C	4180.4	Standard polar	33892256
Baquiloprim,2TBDMS,isomer #2	CC1=CC(CC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N)=C2C=CC=NC2=C1N(C)C	3357.5	Semi standard non polar	33892256
Baquiloprim,2TBDMS,isomer #2	CC1=CC(CC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N)=C2C=CC=NC2=C1N(C)C	3365.6	Standard non polar	33892256
Baquiloprim,2TBDMS,isomer #2	CC1=CC(CC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N)=C2C=CC=NC2=C1N(C)C	4163.4	Standard polar	33892256
Baquiloprim,2TBDMS,isomer #3	CC1=CC(CC2=CN=C(N)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=CC=NC2=C1N(C)C	3277.9	Semi standard non polar	33892256
Baquiloprim,2TBDMS,isomer #3	CC1=CC(CC2=CN=C(N)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=CC=NC2=C1N(C)C	3380.3	Standard non polar	33892256
Baquiloprim,2TBDMS,isomer #3	CC1=CC(CC2=CN=C(N)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=CC=NC2=C1N(C)C	4116.2	Standard polar	33892256
Baquiloprim,3TBDMS,isomer #1	CC1=CC(CC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N[Si](C)(C)C(C)(C)C)=C2C=CC=NC2=C1N(C)C	3429.4	Semi standard non polar	33892256
Baquiloprim,3TBDMS,isomer #1	CC1=CC(CC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N[Si](C)(C)C(C)(C)C)=C2C=CC=NC2=C1N(C)C	3538.5	Standard non polar	33892256
Baquiloprim,3TBDMS,isomer #1	CC1=CC(CC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N[Si](C)(C)C(C)(C)C)=C2C=CC=NC2=C1N(C)C	3936.8	Standard polar	33892256
Baquiloprim,3TBDMS,isomer #2	CC1=CC(CC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=CC=NC2=C1N(C)C	3437.1	Semi standard non polar	33892256
Baquiloprim,3TBDMS,isomer #2	CC1=CC(CC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=CC=NC2=C1N(C)C	3521.8	Standard non polar	33892256
Baquiloprim,3TBDMS,isomer #2	CC1=CC(CC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=CC=NC2=C1N(C)C	4004.0	Standard polar	33892256
Baquiloprim,4TBDMS,isomer #1	CC1=CC(CC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=CC=NC2=C1N(C)C	3632.4	Semi standard non polar	33892256
Baquiloprim,4TBDMS,isomer #1	CC1=CC(CC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=CC=NC2=C1N(C)C	3746.2	Standard non polar	33892256
Baquiloprim,4TBDMS,isomer #1	CC1=CC(CC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=CC=NC2=C1N(C)C	3758.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Baquiloprim GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-0291000000-d7ae54e8399f3c5ef27a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Baquiloprim 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 - Baquiloprim 50V, Positive-QTOF	splash10-00vi-0290000000-23959099ff6d15febaef	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Baquiloprim 30V, Positive-QTOF	splash10-0a4l-0196000000-1a526a3398caac254b77	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Baquiloprim 20V, Positive-QTOF	splash10-0a4i-0009000000-9cb08351fc0ec1eb3e0e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Baquiloprim 40V, Positive-QTOF	splash10-016r-0190000000-30261f856eee7913d4db	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Baquiloprim 50V, Positive-QTOF	splash10-00vi-0290000000-05abbf583e2c4979300c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Baquiloprim 50V, Positive-QTOF	splash10-00vi-0290000000-54da150302416dd49e7f	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Baquiloprim 10V, Positive-QTOF	splash10-0a4i-0009000000-e59e0982d546d3dce34d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Baquiloprim 20V, Positive-QTOF	splash10-0a4i-0159000000-acbfa9e797dff83806d7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Baquiloprim 40V, Positive-QTOF	splash10-03k9-1690000000-54a7f69e73a8b2f5951e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Baquiloprim 10V, Negative-QTOF	splash10-0a4i-0009000000-2451f414ec07007090aa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Baquiloprim 20V, Negative-QTOF	splash10-0a4i-0259000000-7aa86e958f6da9a5ba8c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Baquiloprim 40V, Negative-QTOF	splash10-0a4i-2029000000-d035fc0fc6ee70e1fd20	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

8037126

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9861430

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

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 Baquiloprim (HMDB0248865)

MOL for HMDB0248865 (Baquiloprim)

3D MOL for HMDB0248865 (Baquiloprim)

3D SDF for HMDB0248865 (Baquiloprim)

3D-SDF for HMDB0248865 (Baquiloprim)

PDB for HMDB0248865 (Baquiloprim)

3D PDB for HMDB0248865 (Baquiloprim)

SMILES for HMDB0248865 (Baquiloprim)

INCHI for HMDB0248865 (Baquiloprim)

Structure for HMDB0248865 (Baquiloprim)

3D Structure for HMDB0248865 (Baquiloprim)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra