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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:52:52 UTC

Update Date

2021-09-26 23:06:40 UTC

HMDB ID

HMDB0253442

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Incadronic acid

Description

Incadronic acid, also known as incadronate, belongs to the class of organic compounds known as bisphosphonates. These are organic compounds containing two phosphonate groups linked together through a carbon atoms. Incadronic acid is a drug which is used for the treatment of hypercalcemia associated with malignant disease. Incadronic acid is a very strong basic compound (based on its pKa). Incadronic acid (INN, trade name Bisphonal) is a bisphosphonate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Incadronic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Incadronic 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

HMDB0253442
     RDKit          3D
Incadronic acid
 36 36  0  0  0  0  0  0  0  0999 V2000
   -2.0445   -1.5230    1.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4928   -1.2801    0.2226 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1855   -2.5978   -0.7872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2178   -1.2280    0.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768    0.2808   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356    0.7555    0.1721 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607    0.2865   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510   -1.0870    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398   -1.6052   -0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237   -0.5823   -0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298    0.2100    0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323    0.7535    1.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5001    1.3029    0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124    1.5245   -0.1304 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.0539    2.1433    1.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1084    2.7602   -1.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7101    0.7707   -0.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381   -2.6005   -1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4449   -2.1575    0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494    0.2592   -1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574    1.7921    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7822    0.3939   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1737   -1.8677    0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357   -1.2240    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7293   -2.0654   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966   -2.4397    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7262    0.0857   -1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9648   -1.1401   -1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647    1.0665   -0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591   -0.3932    0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918    0.0932    2.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    1.6592    1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9319    1.8043    1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8303    2.0865   -0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3567    2.5753   -1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3806    1.1873    0.2820 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 13  7  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 16 35  1  0
 17 36  1  0
M  END


  Mrv1572004091621352D          

 17 17  0  0  0  0            999 V2000
   -1.0131    0.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0131    1.1780    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0131   -0.3180    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356    0.3652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3063    1.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709   -0.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170    1.9202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170   -1.0680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671   -0.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671    1.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838   -0.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510   -1.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7435   -0.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3258   -1.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7671   -1.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1309   -1.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 10  2  1  0  0  0  0
 11  4  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253442

> <DATABASE_NAME>
hmdb

> <SMILES>
OP(O)(=O)C(NC1CCCCCC1)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H19NO6P2/c10-16(11,12)8(17(13,14)15)9-7-5-3-1-2-4-6-7/h7-9H,1-6H2,(H2,10,11,12)(H2,13,14,15)

> <INCHI_KEY>
LWRDQHOZTAOILO-UHFFFAOYSA-N

> <FORMULA>
C8H19NO6P2

> <MOLECULAR_WEIGHT>
287.189

> <EXACT_MASS>
287.068761332

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
25.083742742310708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(cycloheptylamino)(phosphono)methyl]phosphonic acid

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
-1.3763154756938276

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-0.3925495993388095

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1347254333989136

> <JCHEM_PKA_STRONGEST_BASIC>
5.567876959443684

> <JCHEM_POLAR_SURFACE_AREA>
127.09000000000002

> <JCHEM_REFRACTIVITY>
61.7702

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
incadronic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253442
     RDKit          3D
Incadronic acid
 36 36  0  0  0  0  0  0  0  0999 V2000
   -2.0445   -1.5230    1.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4928   -1.2801    0.2226 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1855   -2.5978   -0.7872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2178   -1.2280    0.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768    0.2808   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356    0.7555    0.1721 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607    0.2865   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510   -1.0870    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398   -1.6052   -0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237   -0.5823   -0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298    0.2100    0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323    0.7535    1.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5001    1.3029    0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124    1.5245   -0.1304 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.0539    2.1433    1.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1084    2.7602   -1.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7101    0.7707   -0.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381   -2.6005   -1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4449   -2.1575    0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494    0.2592   -1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574    1.7921    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7822    0.3939   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1737   -1.8677    0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357   -1.2240    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7293   -2.0654   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966   -2.4397    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7262    0.0857   -1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9648   -1.1401   -1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647    1.0665   -0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591   -0.3932    0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918    0.0932    2.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    1.6592    1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9319    1.8043    1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8303    2.0865   -0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3567    2.5753   -1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3806    1.1873    0.2820 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 13  7  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 16 35  1  0
 17 36  1  0
M  END

HEADER    PROTEIN                                 09-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-APR-16         0                                  
HETATM    1  C   UNK     0      -1.891   0.799   0.000  0.00  0.00           C+0
HETATM    2  P   UNK     0      -1.891   2.199   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      -1.891  -0.594   0.000  0.00  0.00           P+0
HETATM    4  N   UNK     0      -0.440   0.682   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0      -0.572   2.309   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -0.506  -0.608   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.898   3.584   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.898  -1.994   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -3.299  -0.586   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -3.299   2.199   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.550  -0.498   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.023  -0.124   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.095  -1.906   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.255  -1.056   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.608  -3.277   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.299  -2.595   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.111  -3.584   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    7   10                                             
CONECT    3    1    6    8    9                                             
CONECT    4    1   11                                                       
CONECT    5    2                                                            
CONECT    6    3                                                            
CONECT    7    2                                                            
CONECT    8    3                                                            
CONECT    9    3                                                            
CONECT   10    2                                                            
CONECT   11    4   12   13                                                  
CONECT   12   11   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   17                                                       
CONECT   17   15   16                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0253442
HETATM    1  O1  UNL     1      -2.045  -1.523   1.643  1.00  0.00           O  
HETATM    2  P1  UNL     1      -2.493  -1.280   0.223  1.00  0.00           P  
HETATM    3  O2  UNL     1      -2.186  -2.598  -0.787  1.00  0.00           O  
HETATM    4  O3  UNL     1      -4.218  -1.228   0.339  1.00  0.00           O  
HETATM    5  C1  UNL     1      -1.877   0.281  -0.436  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.736   0.755   0.172  1.00  0.00           N  
HETATM    7  C2  UNL     1       0.561   0.287  -0.009  1.00  0.00           C  
HETATM    8  C3  UNL     1       0.951  -1.087   0.352  1.00  0.00           C  
HETATM    9  C4  UNL     1       2.140  -1.605  -0.439  1.00  0.00           C  
HETATM   10  C5  UNL     1       3.124  -0.582  -0.859  1.00  0.00           C  
HETATM   11  C6  UNL     1       3.730   0.210   0.254  1.00  0.00           C  
HETATM   12  C7  UNL     1       2.732   0.754   1.234  1.00  0.00           C  
HETATM   13  C8  UNL     1       1.500   1.303   0.621  1.00  0.00           C  
HETATM   14  P2  UNL     1      -3.212   1.525  -0.130  1.00  0.00           P  
HETATM   15  O4  UNL     1      -3.054   2.143   1.234  1.00  0.00           O  
HETATM   16  O5  UNL     1      -3.108   2.760  -1.306  1.00  0.00           O  
HETATM   17  O6  UNL     1      -4.710   0.771  -0.335  1.00  0.00           O  
HETATM   18  H1  UNL     1      -2.838  -2.600  -1.514  1.00  0.00           H  
HETATM   19  H2  UNL     1      -4.445  -2.157   0.657  1.00  0.00           H  
HETATM   20  H3  UNL     1      -1.849   0.259  -1.563  1.00  0.00           H  
HETATM   21  H4  UNL     1      -0.757   1.792   0.296  1.00  0.00           H  
HETATM   22  H5  UNL     1       0.782   0.394  -1.130  1.00  0.00           H  
HETATM   23  H6  UNL     1       0.174  -1.868   0.220  1.00  0.00           H  
HETATM   24  H7  UNL     1       1.236  -1.224   1.440  1.00  0.00           H  
HETATM   25  H8  UNL     1       1.729  -2.065  -1.378  1.00  0.00           H  
HETATM   26  H9  UNL     1       2.597  -2.440   0.119  1.00  0.00           H  
HETATM   27  H10 UNL     1       2.726   0.086  -1.643  1.00  0.00           H  
HETATM   28  H11 UNL     1       3.965  -1.140  -1.354  1.00  0.00           H  
HETATM   29  H12 UNL     1       4.265   1.067  -0.204  1.00  0.00           H  
HETATM   30  H13 UNL     1       4.459  -0.393   0.791  1.00  0.00           H  
HETATM   31  H14 UNL     1       2.592   0.093   2.114  1.00  0.00           H  
HETATM   32  H15 UNL     1       3.241   1.659   1.699  1.00  0.00           H  
HETATM   33  H16 UNL     1       0.932   1.804   1.436  1.00  0.00           H  
HETATM   34  H17 UNL     1       1.830   2.087  -0.114  1.00  0.00           H  
HETATM   35  H18 UNL     1      -2.357   2.575  -1.924  1.00  0.00           H  
HETATM   36  H19 UNL     1      -5.381   1.187   0.282  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   18
CONECT    4   19
CONECT    5    6   14   20
CONECT    6    7   21
CONECT    7    8   13   22
CONECT    8    9   23   24
CONECT    9   10   25   26
CONECT   10   11   27   28
CONECT   11   12   29   30
CONECT   12   13   31   32
CONECT   13   33   34
CONECT   14   15   15   16   17
CONECT   16   35
CONECT   17   36
END

HMDB0253442
     RDKit          3D
Incadronic acid
 36 36  0  0  0  0  0  0  0  0999 V2000
   -2.0445   -1.5230    1.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4928   -1.2801    0.2226 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1855   -2.5978   -0.7872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2178   -1.2280    0.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768    0.2808   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356    0.7555    0.1721 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607    0.2865   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510   -1.0870    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398   -1.6052   -0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237   -0.5823   -0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298    0.2100    0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323    0.7535    1.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5001    1.3029    0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124    1.5245   -0.1304 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.0539    2.1433    1.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1084    2.7602   -1.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7101    0.7707   -0.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381   -2.6005   -1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4449   -2.1575    0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494    0.2592   -1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574    1.7921    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7822    0.3939   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1737   -1.8677    0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357   -1.2240    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7293   -2.0654   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966   -2.4397    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7262    0.0857   -1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9648   -1.1401   -1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647    1.0665   -0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591   -0.3932    0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918    0.0932    2.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    1.6592    1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9319    1.8043    1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8303    2.0865   -0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3567    2.5753   -1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3806    1.1873    0.2820 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 13  7  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 16 35  1  0
 17 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Incadronate	Generator
Cycloheptylaminomethylene-1,1-bisphosphonate	MeSH
Hydronium (cycloheptylammonio)methylene-1,1-bisphosphonate	MeSH
Cimadronate	MeSH
Hydronium incadronate	MeSH

Chemical Formula

C₈H₁₉NO₆P₂

Average Molecular Weight

287.189

Monoisotopic Molecular Weight

287.068761332

IUPAC Name

[(cycloheptylamino)(phosphono)methyl]phosphonic acid

Traditional Name

incadronic acid

CAS Registry Number

Not Available

SMILES

OP(O)(=O)C(NC1CCCCCC1)P(O)(O)=O

InChI Identifier

InChI=1S/C8H19NO6P2/c10-16(11,12)8(17(13,14)15)9-7-5-3-1-2-4-6-7/h7-9H,1-6H2,(H2,10,11,12)(H2,13,14,15)

InChI Key

LWRDQHOZTAOILO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bisphosphonates. These are organic compounds containing two phosphonate groups linked together through a carbon atoms.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphonic acids and derivatives

Sub Class

Bisphosphonates

Direct Parent

Bisphosphonates

Alternative Parents

Substituents

Bisphosphonate
Organophosphonic acid
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organophosphorus compound
Organonitrogen compound
Amine
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	-0.06	ALOGPS
logP	-1.4	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	-1.1	ChemAxon
pKa (Strongest Basic)	5.57	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.09 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	61.77 m³·mol⁻¹	ChemAxon
Polarizability	25.08 Å³	ChemAxon
Number of Rings	1	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+H]+	144.451	30932474
DeepCCS	[M-H]-	142.096	30932474
DeepCCS	[M-2H]-	177.394	30932474
DeepCCS	[M+Na]+	152.458	30932474
AllCCS	[M+H]+	161.8	32859911
AllCCS	[M+H-H2O]+	158.6	32859911
AllCCS	[M+NH4]+	164.8	32859911
AllCCS	[M+Na]+	165.6	32859911
AllCCS	[M-H]-	154.8	32859911
AllCCS	[M+Na-2H]-	155.3	32859911
AllCCS	[M+HCOO]-	155.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Incadronic acid	OP(O)(=O)C(NC1CCCCCC1)P(O)(O)=O	3629.4	Standard polar	33892256
Incadronic acid	OP(O)(=O)C(NC1CCCCCC1)P(O)(O)=O	2057.5	Standard non polar	33892256
Incadronic acid	OP(O)(=O)C(NC1CCCCCC1)P(O)(O)=O	2604.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Incadronic acid,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O)C(NC1CCCCCC1)P(=O)(O)O	2522.6	Semi standard non polar	33892256
Incadronic acid,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O)C(NC1CCCCCC1)P(=O)(O)O	2326.3	Standard non polar	33892256
Incadronic acid,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O)C(NC1CCCCCC1)P(=O)(O)O	3638.4	Standard polar	33892256
Incadronic acid,1TMS,isomer #2	C[Si](C)(C)N(C1CCCCCC1)C(P(=O)(O)O)P(=O)(O)O	2532.4	Semi standard non polar	33892256
Incadronic acid,1TMS,isomer #2	C[Si](C)(C)N(C1CCCCCC1)C(P(=O)(O)O)P(=O)(O)O	2455.8	Standard non polar	33892256
Incadronic acid,1TMS,isomer #2	C[Si](C)(C)N(C1CCCCCC1)C(P(=O)(O)O)P(=O)(O)O	3781.7	Standard polar	33892256
Incadronic acid,2TMS,isomer #1	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(NC1CCCCCC1)P(=O)(O)O	2517.3	Semi standard non polar	33892256
Incadronic acid,2TMS,isomer #1	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(NC1CCCCCC1)P(=O)(O)O	2406.0	Standard non polar	33892256
Incadronic acid,2TMS,isomer #1	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(NC1CCCCCC1)P(=O)(O)O	3299.2	Standard polar	33892256
Incadronic acid,2TMS,isomer #2	C[Si](C)(C)OP(=O)(O)C(NC1CCCCCC1)P(=O)(O)O[Si](C)(C)C	2496.9	Semi standard non polar	33892256
Incadronic acid,2TMS,isomer #2	C[Si](C)(C)OP(=O)(O)C(NC1CCCCCC1)P(=O)(O)O[Si](C)(C)C	2400.8	Standard non polar	33892256
Incadronic acid,2TMS,isomer #2	C[Si](C)(C)OP(=O)(O)C(NC1CCCCCC1)P(=O)(O)O[Si](C)(C)C	3314.5	Standard polar	33892256
Incadronic acid,2TMS,isomer #3	C[Si](C)(C)OP(=O)(O)C(N(C1CCCCCC1)[Si](C)(C)C)P(=O)(O)O	2487.3	Semi standard non polar	33892256
Incadronic acid,2TMS,isomer #3	C[Si](C)(C)OP(=O)(O)C(N(C1CCCCCC1)[Si](C)(C)C)P(=O)(O)O	2492.8	Standard non polar	33892256
Incadronic acid,2TMS,isomer #3	C[Si](C)(C)OP(=O)(O)C(N(C1CCCCCC1)[Si](C)(C)C)P(=O)(O)O	3433.0	Standard polar	33892256
Incadronic acid,3TMS,isomer #1	C[Si](C)(C)OP(=O)(O)C(NC1CCCCCC1)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2460.1	Semi standard non polar	33892256
Incadronic acid,3TMS,isomer #1	C[Si](C)(C)OP(=O)(O)C(NC1CCCCCC1)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2495.3	Standard non polar	33892256
Incadronic acid,3TMS,isomer #1	C[Si](C)(C)OP(=O)(O)C(NC1CCCCCC1)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3046.6	Standard polar	33892256
Incadronic acid,3TMS,isomer #2	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(N(C1CCCCCC1)[Si](C)(C)C)P(=O)(O)O	2465.6	Semi standard non polar	33892256
Incadronic acid,3TMS,isomer #2	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(N(C1CCCCCC1)[Si](C)(C)C)P(=O)(O)O	2569.3	Standard non polar	33892256
Incadronic acid,3TMS,isomer #2	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(N(C1CCCCCC1)[Si](C)(C)C)P(=O)(O)O	3121.1	Standard polar	33892256
Incadronic acid,3TMS,isomer #3	C[Si](C)(C)OP(=O)(O)C(N(C1CCCCCC1)[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2451.2	Semi standard non polar	33892256
Incadronic acid,3TMS,isomer #3	C[Si](C)(C)OP(=O)(O)C(N(C1CCCCCC1)[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2534.8	Standard non polar	33892256
Incadronic acid,3TMS,isomer #3	C[Si](C)(C)OP(=O)(O)C(N(C1CCCCCC1)[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	3166.6	Standard polar	33892256
Incadronic acid,4TMS,isomer #1	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(NC1CCCCCC1)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2461.2	Semi standard non polar	33892256
Incadronic acid,4TMS,isomer #1	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(NC1CCCCCC1)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2565.6	Standard non polar	33892256
Incadronic acid,4TMS,isomer #1	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(NC1CCCCCC1)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2788.8	Standard polar	33892256
Incadronic acid,4TMS,isomer #2	C[Si](C)(C)OP(=O)(O)C(N(C1CCCCCC1)[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2451.0	Semi standard non polar	33892256
Incadronic acid,4TMS,isomer #2	C[Si](C)(C)OP(=O)(O)C(N(C1CCCCCC1)[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2603.5	Standard non polar	33892256
Incadronic acid,4TMS,isomer #2	C[Si](C)(C)OP(=O)(O)C(N(C1CCCCCC1)[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2918.2	Standard polar	33892256
Incadronic acid,5TMS,isomer #1	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(N(C1CCCCCC1)[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2489.9	Semi standard non polar	33892256
Incadronic acid,5TMS,isomer #1	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(N(C1CCCCCC1)[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2657.9	Standard non polar	33892256
Incadronic acid,5TMS,isomer #1	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(N(C1CCCCCC1)[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2691.2	Standard polar	33892256
Incadronic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)C(NC1CCCCCC1)P(=O)(O)O	2780.2	Semi standard non polar	33892256
Incadronic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)C(NC1CCCCCC1)P(=O)(O)O	2558.3	Standard non polar	33892256
Incadronic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)C(NC1CCCCCC1)P(=O)(O)O	3801.1	Standard polar	33892256
Incadronic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1CCCCCC1)C(P(=O)(O)O)P(=O)(O)O	2806.9	Semi standard non polar	33892256
Incadronic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1CCCCCC1)C(P(=O)(O)O)P(=O)(O)O	2668.8	Standard non polar	33892256
Incadronic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1CCCCCC1)C(P(=O)(O)O)P(=O)(O)O	3862.0	Standard polar	33892256
Incadronic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(NC1CCCCCC1)P(=O)(O)O	2972.6	Semi standard non polar	33892256
Incadronic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(NC1CCCCCC1)P(=O)(O)O	2820.4	Standard non polar	33892256
Incadronic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(NC1CCCCCC1)P(=O)(O)O	3566.4	Standard polar	33892256
Incadronic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)C(NC1CCCCCC1)P(=O)(O)O[Si](C)(C)C(C)(C)C	2952.0	Semi standard non polar	33892256
Incadronic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)C(NC1CCCCCC1)P(=O)(O)O[Si](C)(C)C(C)(C)C	2835.7	Standard non polar	33892256
Incadronic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)C(NC1CCCCCC1)P(=O)(O)O[Si](C)(C)C(C)(C)C	3576.5	Standard polar	33892256
Incadronic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)C(N(C1CCCCCC1)[Si](C)(C)C(C)(C)C)P(=O)(O)O	2968.8	Semi standard non polar	33892256
Incadronic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)C(N(C1CCCCCC1)[Si](C)(C)C(C)(C)C)P(=O)(O)O	2902.5	Standard non polar	33892256
Incadronic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)C(N(C1CCCCCC1)[Si](C)(C)C(C)(C)C)P(=O)(O)O	3650.9	Standard polar	33892256
Incadronic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)C(NC1CCCCCC1)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3105.0	Semi standard non polar	33892256
Incadronic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)C(NC1CCCCCC1)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3054.7	Standard non polar	33892256
Incadronic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)C(NC1CCCCCC1)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3338.8	Standard polar	33892256
Incadronic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(N(C1CCCCCC1)[Si](C)(C)C(C)(C)C)P(=O)(O)O	3146.2	Semi standard non polar	33892256
Incadronic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(N(C1CCCCCC1)[Si](C)(C)C(C)(C)C)P(=O)(O)O	3111.8	Standard non polar	33892256
Incadronic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(N(C1CCCCCC1)[Si](C)(C)C(C)(C)C)P(=O)(O)O	3406.2	Standard polar	33892256
Incadronic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)C(N(C1CCCCCC1)[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3134.8	Semi standard non polar	33892256
Incadronic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)C(N(C1CCCCCC1)[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3094.5	Standard non polar	33892256
Incadronic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)C(N(C1CCCCCC1)[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3454.6	Standard polar	33892256
Incadronic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(NC1CCCCCC1)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3247.0	Semi standard non polar	33892256
Incadronic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(NC1CCCCCC1)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3199.9	Standard non polar	33892256
Incadronic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(NC1CCCCCC1)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3145.8	Standard polar	33892256
Incadronic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)C(N(C1CCCCCC1)[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	3274.0	Semi standard non polar	33892256
Incadronic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)C(N(C1CCCCCC1)[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	3225.7	Standard non polar	33892256
Incadronic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)C(N(C1CCCCCC1)[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	3244.5	Standard polar	33892256
Incadronic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(N(C1CCCCCC1)[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	3422.4	Semi standard non polar	33892256
Incadronic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(N(C1CCCCCC1)[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	3354.6	Standard non polar	33892256
Incadronic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(N(C1CCCCCC1)[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	3118.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Incadronic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4j-6290000000-a8f7126eac10a0cc53fa	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Incadronic acid 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Incadronic acid 10V, Positive-QTOF	splash10-000i-3090000000-d69430756174780c4fce	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Incadronic acid 20V, Positive-QTOF	splash10-0a4i-5590000000-f1199886f462923d97d4	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Incadronic acid 40V, Positive-QTOF	splash10-052e-9000000000-e1ba6ef68f9c1df10fa5	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Incadronic acid 10V, Negative-QTOF	splash10-052r-3190000000-ad0a5b6e22764bce1493	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Incadronic acid 20V, Negative-QTOF	splash10-00li-5290000000-3978228d61bc1214a817	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Incadronic acid 40V, Negative-QTOF	splash10-004i-9200000000-ecce564014893415e6ae	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Incadronic acid 10V, Positive-QTOF	splash10-000i-0190000000-59417ecf869b2c46e8cc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Incadronic acid 20V, Positive-QTOF	splash10-000i-0090000000-b1868cbf7920cedf3fc0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Incadronic acid 40V, Positive-QTOF	splash10-06r2-9510000000-f46d5e94beba2fe7a5a4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Incadronic acid 10V, Negative-QTOF	splash10-000i-0090000000-25be5408605df005fa31	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Incadronic acid 20V, Negative-QTOF	splash10-000i-3290000000-d05a7f0fc57420e2d99f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Incadronic acid 40V, Negative-QTOF	splash10-005i-9430000000-28e5b00ff579278488a5	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

DB06255

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

Incadronic acid

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 Incadronic acid (HMDB0253442)

MOL for HMDB0253442 (Incadronic acid)

3D MOL for HMDB0253442 (Incadronic acid)

3D SDF for HMDB0253442 (Incadronic acid)

3D-SDF for HMDB0253442 (Incadronic acid)

PDB for HMDB0253442 (Incadronic acid)

3D PDB for HMDB0253442 (Incadronic acid)

SMILES for HMDB0253442 (Incadronic acid)

INCHI for HMDB0253442 (Incadronic acid)

Structure for HMDB0253442 (Incadronic acid)

3D Structure for HMDB0253442 (Incadronic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra