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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:08:01 UTC

Update Date

2021-09-26 23:08:57 UTC

HMDB ID

HMDB0254739

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Minodronic acid

Description

Minodronic acid, also known as minodronate, belongs to the class of organic compounds known as imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center. Minodronic acid is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Minodronic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Minodronic acid 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

HMDB0254739
     RDKit          3D
Minodronic acid
 32 33  0  0  0  0  0  0  0  0999 V2000
   -3.9214   -1.7748    0.5335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538   -2.0694    0.4397 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.8536   -2.2773    2.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273   -3.4822   -0.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6090   -0.6352   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8359   -0.7054   -1.6817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765   -0.7253    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6877    0.3362   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801    1.4022   -1.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    2.0775   -1.4577 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323    1.4587   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    1.7575   -0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073    0.9635    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1603   -0.1204    0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267   -0.3953    0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029    0.3874   -0.1618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3960    0.8427    0.3525 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.3861    1.7945    0.9420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5194    0.4686    1.5335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392    1.6415   -0.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920   -1.4436    2.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393   -3.2358   -1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088    0.0570   -1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477   -0.6475    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2882   -1.7013   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070    1.6333   -1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876    2.6213   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7677    1.1853    0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7426   -0.7989    1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -1.2701    1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4548    0.5152    1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9942    2.1402   -0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  5 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 16  8  1  0
 16 11  1  0
  3 21  1  0
  4 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 19 31  1  0
 20 32  1  0
M  END


  Mrv0541 05041407162D          

 20 21  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302    3.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2662    1.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017    2.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123    2.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4199    4.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553    3.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947    2.3396    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483    3.9535    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  4  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 19  9  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  2  0  0  0  0
 20  9  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254739

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CC1=CN=C2C=CC=CN12)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O7P2/c12-9(19(13,14)15,20(16,17)18)5-7-6-10-8-3-1-2-4-11(7)8/h1-4,6,12H,5H2,(H2,13,14,15)(H2,16,17,18)

> <INCHI_KEY>
VMMKGHQPQIEGSQ-UHFFFAOYSA-N

> <FORMULA>
C9H12N2O7P2

> <MOLECULAR_WEIGHT>
322.1483

> <EXACT_MASS>
322.011973772

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
25.48695035789327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1-hydroxy-2-{imidazo[1,2-a]pyridin-3-yl}-1-phosphonoethyl)phosphonic acid

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-3.4886604086283044

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.4403184628354269

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6772144624100718

> <JCHEM_PKA_STRONGEST_BASIC>
6.320565260702681

> <JCHEM_POLAR_SURFACE_AREA>
152.59

> <JCHEM_REFRACTIVITY>
69.0375

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
minodronic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254739
     RDKit          3D
Minodronic acid
 32 33  0  0  0  0  0  0  0  0999 V2000
   -3.9214   -1.7748    0.5335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538   -2.0694    0.4397 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.8536   -2.2773    2.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273   -3.4822   -0.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6090   -0.6352   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8359   -0.7054   -1.6817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765   -0.7253    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6877    0.3362   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801    1.4022   -1.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    2.0775   -1.4577 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323    1.4587   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    1.7575   -0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073    0.9635    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1603   -0.1204    0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267   -0.3953    0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029    0.3874   -0.1618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3960    0.8427    0.3525 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.3861    1.7945    0.9420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5194    0.4686    1.5335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392    1.6415   -0.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920   -1.4436    2.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393   -3.2358   -1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088    0.0570   -1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477   -0.6475    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2882   -1.7013   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070    1.6333   -1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876    2.6213   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7677    1.1853    0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7426   -0.7989    1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -1.2701    1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4548    0.5152    1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9942    2.1402   -0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  5 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 16  8  1  0
 16 11  1  0
  3 21  1  0
  4 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 19 31  1  0
 20 32  1  0
M  END

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   19  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   20  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    8                                                       
CONECT    4    2   11                                                       
CONECT    5    7    9                                                       
CONECT    6    7   10                                                       
CONECT    7    5    6   11                                                  
CONECT    8    3   10   11                                                  
CONECT    9    5   12   19   20                                             
CONECT   10    6    8                                                       
CONECT   11    4    7    8                                                  
CONECT   12    9                                                            
CONECT   13   19                                                            
CONECT   14   19                                                            
CONECT   15   19                                                            
CONECT   16   20                                                            
CONECT   17   20                                                            
CONECT   18   20                                                            
CONECT   19    9   13   14   15                                             
CONECT   20    9   16   17   18                                             
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0254739
HETATM    1  O1  UNL     1      -3.921  -1.775   0.533  1.00  0.00           O  
HETATM    2  P1  UNL     1      -2.454  -2.069   0.440  1.00  0.00           P  
HETATM    3  O2  UNL     1      -1.854  -2.277   2.011  1.00  0.00           O  
HETATM    4  O3  UNL     1      -2.127  -3.482  -0.420  1.00  0.00           O  
HETATM    5  C1  UNL     1      -1.609  -0.635  -0.339  1.00  0.00           C  
HETATM    6  O4  UNL     1      -1.836  -0.705  -1.682  1.00  0.00           O  
HETATM    7  C2  UNL     1      -0.177  -0.725   0.067  1.00  0.00           C  
HETATM    8  C3  UNL     1       0.688   0.336  -0.456  1.00  0.00           C  
HETATM    9  C4  UNL     1       0.380   1.402  -1.275  1.00  0.00           C  
HETATM   10  N1  UNL     1       1.525   2.078  -1.458  1.00  0.00           N  
HETATM   11  C5  UNL     1       2.532   1.459  -0.774  1.00  0.00           C  
HETATM   12  C6  UNL     1       3.880   1.757  -0.644  1.00  0.00           C  
HETATM   13  C7  UNL     1       4.707   0.964   0.116  1.00  0.00           C  
HETATM   14  C8  UNL     1       4.160  -0.120   0.733  1.00  0.00           C  
HETATM   15  C9  UNL     1       2.827  -0.395   0.590  1.00  0.00           C  
HETATM   16  N2  UNL     1       2.003   0.387  -0.162  1.00  0.00           N  
HETATM   17  P2  UNL     1      -2.396   0.843   0.352  1.00  0.00           P  
HETATM   18  O5  UNL     1      -1.386   1.795   0.942  1.00  0.00           O  
HETATM   19  O6  UNL     1      -3.519   0.469   1.534  1.00  0.00           O  
HETATM   20  O7  UNL     1      -3.239   1.642  -0.899  1.00  0.00           O  
HETATM   21  H1  UNL     1      -1.892  -1.444   2.544  1.00  0.00           H  
HETATM   22  H2  UNL     1      -2.139  -3.236  -1.385  1.00  0.00           H  
HETATM   23  H3  UNL     1      -2.409   0.057  -1.974  1.00  0.00           H  
HETATM   24  H4  UNL     1      -0.148  -0.647   1.189  1.00  0.00           H  
HETATM   25  H5  UNL     1       0.288  -1.701  -0.170  1.00  0.00           H  
HETATM   26  H6  UNL     1      -0.607   1.633  -1.685  1.00  0.00           H  
HETATM   27  H7  UNL     1       4.288   2.621  -1.143  1.00  0.00           H  
HETATM   28  H8  UNL     1       5.768   1.185   0.228  1.00  0.00           H  
HETATM   29  H9  UNL     1       4.743  -0.799   1.351  1.00  0.00           H  
HETATM   30  H10 UNL     1       2.374  -1.270   1.085  1.00  0.00           H  
HETATM   31  H11 UNL     1      -4.455   0.515   1.242  1.00  0.00           H  
HETATM   32  H12 UNL     1      -3.994   2.140  -0.492  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   21
CONECT    4   22
CONECT    5    6    7   17
CONECT    6   23
CONECT    7    8   24   25
CONECT    8    9    9   16
CONECT    9   10   26
CONECT   10   11   11
CONECT   11   12   16
CONECT   12   13   13   27
CONECT   13   14   28
CONECT   14   15   15   29
CONECT   15   16   30
CONECT   17   18   18   19   20
CONECT   19   31
CONECT   20   32
END

HMDB0254739
     RDKit          3D
Minodronic acid
 32 33  0  0  0  0  0  0  0  0999 V2000
   -3.9214   -1.7748    0.5335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538   -2.0694    0.4397 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.8536   -2.2773    2.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273   -3.4822   -0.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6090   -0.6352   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8359   -0.7054   -1.6817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765   -0.7253    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6877    0.3362   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801    1.4022   -1.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    2.0775   -1.4577 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323    1.4587   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    1.7575   -0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073    0.9635    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1603   -0.1204    0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267   -0.3953    0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029    0.3874   -0.1618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3960    0.8427    0.3525 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.3861    1.7945    0.9420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5194    0.4686    1.5335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392    1.6415   -0.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920   -1.4436    2.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393   -3.2358   -1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088    0.0570   -1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477   -0.6475    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2882   -1.7013   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070    1.6333   -1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876    2.6213   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7677    1.1853    0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7426   -0.7989    1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -1.2701    1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4548    0.5152    1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9942    2.1402   -0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  5 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 16  8  1  0
 16 11  1  0
  3 21  1  0
  4 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 19 31  1  0
 20 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Minodronate	Generator
Minodronic acid hydrate	MeSH
1-Hydroxy-2-(imidazo(1,2-a)pyridin-3-yl)ethane-1,1-bisphosphonic acid monohydrate	MeSH
(1-Hydroxy-2-(imidazo(1,2-a)-pyridin-3-yl)ethylidene)bisphosphonic acid monohydrate	MeSH
(1-Hydroxy-2-{imidazo[1,2-a]pyridin-3-yl}-1-phosphonoethyl)phosphonate	Generator

Chemical Formula

C₉H₁₂N₂O₇P₂

Average Molecular Weight

322.1483

Monoisotopic Molecular Weight

322.011973772

IUPAC Name

(1-hydroxy-2-{imidazo[1,2-a]pyridin-3-yl}-1-phosphonoethyl)phosphonic acid

Traditional Name

minodronic acid

CAS Registry Number

Not Available

SMILES

OC(CC1=CN=C2C=CC=CN12)(P(O)(O)=O)P(O)(O)=O

InChI Identifier

InChI=1S/C9H12N2O7P2/c12-9(19(13,14)15,20(16,17)18)5-7-6-10-8-3-1-2-4-11(7)8/h1-4,6,12H,5H2,(H2,13,14,15)(H2,16,17,18)

InChI Key

VMMKGHQPQIEGSQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyridines

Sub Class

Not Available

Direct Parent

Imidazopyridines

Alternative Parents

Substituents

Bisphosphonate
Imidazo[1,2-a]pyridine
Imidazopyridine
N-substituted imidazole
Pyridine
Azole
Imidazole
Heteroaromatic compound
Organophosphonic acid
Organophosphonic acid derivative
Azacycle
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organophosphorus compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
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)

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	-0.48	ALOGPS
logP	-3.5	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	0.68	ChemAxon
pKa (Strongest Basic)	6.32	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	152.59 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	69.04 m³·mol⁻¹	ChemAxon
Polarizability	25.49 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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-2H]-	183.351	30932474
DeepCCS	[M+Na]+	158.738	30932474
AllCCS	[M+H]+	166.9	32859911
AllCCS	[M+H-H2O]+	163.7	32859911
AllCCS	[M+NH4]+	169.8	32859911
AllCCS	[M+Na]+	170.6	32859911
AllCCS	[M-H]-	159.3	32859911
AllCCS	[M+Na-2H]-	159.1	32859911
AllCCS	[M+HCOO]-	159.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Minodronic acid	OC(CC1=CN=C2C=CC=CN12)(P(O)(O)=O)P(O)(O)=O	4030.6	Standard polar	33892256
Minodronic acid	OC(CC1=CN=C2C=CC=CN12)(P(O)(O)=O)P(O)(O)=O	2196.5	Standard non polar	33892256
Minodronic acid	OC(CC1=CN=C2C=CC=CN12)(P(O)(O)=O)P(O)(O)=O	3282.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Minodronic acid,2TMS,isomer #1	C[Si](C)(C)OC(CC1=CN=C2C=CC=CN12)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C	2950.6	Semi standard non polar	33892256
Minodronic acid,2TMS,isomer #1	C[Si](C)(C)OC(CC1=CN=C2C=CC=CN12)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C	2816.0	Standard non polar	33892256
Minodronic acid,2TMS,isomer #1	C[Si](C)(C)OC(CC1=CN=C2C=CC=CN12)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C	3813.8	Standard polar	33892256
Minodronic acid,2TMS,isomer #2	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)(CC1=CN=C2C=CC=CN12)P(=O)(O)O	2951.0	Semi standard non polar	33892256
Minodronic acid,2TMS,isomer #2	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)(CC1=CN=C2C=CC=CN12)P(=O)(O)O	2845.8	Standard non polar	33892256
Minodronic acid,2TMS,isomer #2	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)(CC1=CN=C2C=CC=CN12)P(=O)(O)O	3652.2	Standard polar	33892256
Minodronic acid,2TMS,isomer #3	C[Si](C)(C)OP(=O)(O)C(O)(CC1=CN=C2C=CC=CN12)P(=O)(O)O[Si](C)(C)C	2932.6	Semi standard non polar	33892256
Minodronic acid,2TMS,isomer #3	C[Si](C)(C)OP(=O)(O)C(O)(CC1=CN=C2C=CC=CN12)P(=O)(O)O[Si](C)(C)C	2827.6	Standard non polar	33892256
Minodronic acid,2TMS,isomer #3	C[Si](C)(C)OP(=O)(O)C(O)(CC1=CN=C2C=CC=CN12)P(=O)(O)O[Si](C)(C)C	3695.8	Standard polar	33892256
Minodronic acid,3TMS,isomer #1	C[Si](C)(C)OC(CC1=CN=C2C=CC=CN12)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2926.4	Semi standard non polar	33892256
Minodronic acid,3TMS,isomer #1	C[Si](C)(C)OC(CC1=CN=C2C=CC=CN12)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2875.6	Standard non polar	33892256
Minodronic acid,3TMS,isomer #1	C[Si](C)(C)OC(CC1=CN=C2C=CC=CN12)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	3488.5	Standard polar	33892256
Minodronic acid,3TMS,isomer #2	C[Si](C)(C)OC(CC1=CN=C2C=CC=CN12)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2945.2	Semi standard non polar	33892256
Minodronic acid,3TMS,isomer #2	C[Si](C)(C)OC(CC1=CN=C2C=CC=CN12)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2897.7	Standard non polar	33892256
Minodronic acid,3TMS,isomer #2	C[Si](C)(C)OC(CC1=CN=C2C=CC=CN12)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3445.8	Standard polar	33892256
Minodronic acid,3TMS,isomer #3	C[Si](C)(C)OP(=O)(O)C(O)(CC1=CN=C2C=CC=CN12)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2901.8	Semi standard non polar	33892256
Minodronic acid,3TMS,isomer #3	C[Si](C)(C)OP(=O)(O)C(O)(CC1=CN=C2C=CC=CN12)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2891.8	Standard non polar	33892256
Minodronic acid,3TMS,isomer #3	C[Si](C)(C)OP(=O)(O)C(O)(CC1=CN=C2C=CC=CN12)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3412.0	Standard polar	33892256
Minodronic acid,4TMS,isomer #1	C[Si](C)(C)OC(CC1=CN=C2C=CC=CN12)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2946.6	Semi standard non polar	33892256
Minodronic acid,4TMS,isomer #1	C[Si](C)(C)OC(CC1=CN=C2C=CC=CN12)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2908.7	Standard non polar	33892256
Minodronic acid,4TMS,isomer #1	C[Si](C)(C)OC(CC1=CN=C2C=CC=CN12)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3201.8	Standard polar	33892256
Minodronic acid,4TMS,isomer #2	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)(CC1=CN=C2C=CC=CN12)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2908.5	Semi standard non polar	33892256
Minodronic acid,4TMS,isomer #2	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)(CC1=CN=C2C=CC=CN12)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2931.2	Standard non polar	33892256
Minodronic acid,4TMS,isomer #2	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)(CC1=CN=C2C=CC=CN12)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3157.6	Standard polar	33892256
Minodronic acid,5TMS,isomer #1	C[Si](C)(C)OC(CC1=CN=C2C=CC=CN12)(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2971.6	Semi standard non polar	33892256
Minodronic acid,5TMS,isomer #1	C[Si](C)(C)OC(CC1=CN=C2C=CC=CN12)(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2920.0	Standard non polar	33892256
Minodronic acid,5TMS,isomer #1	C[Si](C)(C)OC(CC1=CN=C2C=CC=CN12)(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2977.4	Standard polar	33892256
Minodronic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CC1=CN=C2C=CC=CN12)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C	3490.0	Semi standard non polar	33892256
Minodronic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CC1=CN=C2C=CC=CN12)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C	3228.9	Standard non polar	33892256
Minodronic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CC1=CN=C2C=CC=CN12)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C	3987.5	Standard polar	33892256
Minodronic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(O)(CC1=CN=C2C=CC=CN12)P(=O)(O)O	3473.8	Semi standard non polar	33892256
Minodronic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(O)(CC1=CN=C2C=CC=CN12)P(=O)(O)O	3240.5	Standard non polar	33892256
Minodronic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(O)(CC1=CN=C2C=CC=CN12)P(=O)(O)O	3908.5	Standard polar	33892256
Minodronic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CC1=CN=C2C=CC=CN12)P(=O)(O)O[Si](C)(C)C(C)(C)C	3459.4	Semi standard non polar	33892256
Minodronic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CC1=CN=C2C=CC=CN12)P(=O)(O)O[Si](C)(C)C(C)(C)C	3235.2	Standard non polar	33892256
Minodronic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CC1=CN=C2C=CC=CN12)P(=O)(O)O[Si](C)(C)C(C)(C)C	3948.1	Standard polar	33892256
Minodronic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CC1=CN=C2C=CC=CN12)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3622.3	Semi standard non polar	33892256
Minodronic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CC1=CN=C2C=CC=CN12)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3399.3	Standard non polar	33892256
Minodronic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CC1=CN=C2C=CC=CN12)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3748.8	Standard polar	33892256
Minodronic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CC1=CN=C2C=CC=CN12)(P(=O)(O)O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3640.9	Semi standard non polar	33892256
Minodronic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CC1=CN=C2C=CC=CN12)(P(=O)(O)O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3410.7	Standard non polar	33892256
Minodronic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CC1=CN=C2C=CC=CN12)(P(=O)(O)O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3701.1	Standard polar	33892256
Minodronic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CC1=CN=C2C=CC=CN12)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3599.4	Semi standard non polar	33892256
Minodronic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CC1=CN=C2C=CC=CN12)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3404.3	Standard non polar	33892256
Minodronic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CC1=CN=C2C=CC=CN12)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3708.4	Standard polar	33892256
Minodronic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CC1=CN=C2C=CC=CN12)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3776.7	Semi standard non polar	33892256
Minodronic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CC1=CN=C2C=CC=CN12)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3484.7	Standard non polar	33892256
Minodronic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CC1=CN=C2C=CC=CN12)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3529.9	Standard polar	33892256
Minodronic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(O)(CC1=CN=C2C=CC=CN12)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3748.3	Semi standard non polar	33892256
Minodronic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(O)(CC1=CN=C2C=CC=CN12)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3482.4	Standard non polar	33892256
Minodronic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(O)(CC1=CN=C2C=CC=CN12)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3504.2	Standard polar	33892256
Minodronic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CC1=CN=C2C=CC=CN12)(P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3917.1	Semi standard non polar	33892256
Minodronic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CC1=CN=C2C=CC=CN12)(P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3561.2	Standard non polar	33892256
Minodronic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CC1=CN=C2C=CC=CN12)(P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3411.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Minodronic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9342000000-17290d727ad973629e39	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Minodronic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Minodronic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Minodronic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Minodronic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Minodronic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	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 - Minodronic acid 10V, Positive-QTOF	splash10-00dl-0079000000-ad688881f0ba846cf64d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Minodronic acid 20V, Positive-QTOF	splash10-001l-5290000000-989bc063b333a2904abf	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Minodronic acid 40V, Positive-QTOF	splash10-001i-9420000000-8cff057bbdd9c685feed	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Minodronic acid 10V, Negative-QTOF	splash10-00di-1159000000-068e014d637f83b3ff35	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Minodronic acid 20V, Negative-QTOF	splash10-0f80-4295000000-97cf6de8942cb0a74064	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Minodronic acid 40V, Negative-QTOF	splash10-003r-9000000000-f3b4917fd0c2453d6357	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Minodronic acid 10V, Positive-QTOF	splash10-00di-0009000000-085c690cbc957c92523c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Minodronic acid 20V, Positive-QTOF	splash10-00di-0229000000-ceab53d464e85fbb3386	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Minodronic acid 40V, Positive-QTOF	splash10-001i-5900000000-2dbdead4358aefb1ef4e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Minodronic acid 10V, Negative-QTOF	splash10-0ue9-0069000000-715d40866d8f3510dfa7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Minodronic acid 20V, Negative-QTOF	splash10-0uk9-3189000000-9d777b042c072b188b32	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Minodronic acid 40V, Negative-QTOF	splash10-03di-9000000000-31e05b61364497648774	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

DB06548

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Minodronic acid

METLIN ID

Not Available

PubChem Compound

130956

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 Minodronic acid (HMDB0254739)

MOL for HMDB0254739 (Minodronic acid)

3D MOL for HMDB0254739 (Minodronic acid)

3D SDF for HMDB0254739 (Minodronic acid)

3D-SDF for HMDB0254739 (Minodronic acid)

PDB for HMDB0254739 (Minodronic acid)

3D PDB for HMDB0254739 (Minodronic acid)

SMILES for HMDB0254739 (Minodronic acid)

INCHI for HMDB0254739 (Minodronic acid)

Structure for HMDB0254739 (Minodronic acid)

3D Structure for HMDB0254739 (Minodronic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra