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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:12:36 UTC

Update Date

2021-09-26 23:10:27 UTC

HMDB ID

HMDB0255543

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Neridronic acid

Description

Neridronic Acid, also known as neridronate, belongs to the class of organic compounds known as bisphosphonates. These are organic compounds containing two phosphonate groups linked together through a carbon atoms. Neridronic Acid is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Neridronic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Neridronic 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

HMDB0255543
     RDKit          3D
Neridronic acid
 33 32  0  0  0  0  0  0  0  0999 V2000
    3.9443    0.3774   -0.7651 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194   -0.4811    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    0.2249    1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249    0.5714    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994   -0.6715   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5905   -0.5181   -1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8408    0.0588   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289   -0.0203   -1.7466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6472   -1.0237    0.6196 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.0983   -0.6299    0.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6183   -2.6014   -0.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708   -1.0016    2.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892    1.7678   -0.1387 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.8182    2.5478   -0.8178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650    2.4403   -0.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522    2.0500    1.5273 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3253   -0.1796   -1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5802    1.1395   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3868   -0.6096    1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527   -1.4653   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702   -0.3637    1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199    1.1787    1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346    1.0308    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306    1.2646   -0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4426   -1.1597   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276   -1.4314    0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202    0.0269   -2.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8645   -1.5555   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3159    0.5007   -2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7128   -2.9751    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283   -1.8715    2.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491    2.0618   -1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084    1.3177    2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
  7 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  8 29  1  0
 11 30  1  0
 12 31  1  0
 15 32  1  0
 16 33  1  0
M  END


  Mrv1652308261618112D          

 16 15  0  0  0  0            999 V2000
   -1.7312    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312    0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312   -0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9437    0.8916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7354   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562    0.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7354    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562   -0.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0187    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145    0.4124    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  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  7 13  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  3  1  0  0  0  0
 11  2  1  0  0  0  0
 12  1  1  0  0  0  0
 13 15  1  0  0  0  0
 14 12  1  0  0  0  0
 15 16  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255543

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCCCCC(O)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H17NO7P2/c7-5-3-1-2-4-6(8,15(9,10)11)16(12,13)14/h8H,1-5,7H2,(H2,9,10,11)(H2,12,13,14)

> <INCHI_KEY>
PUUSSSIBPPTKTP-UHFFFAOYSA-N

> <FORMULA>
C6H17NO7P2

> <MOLECULAR_WEIGHT>
277.15

> <EXACT_MASS>
277.048025887

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.149561131955068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-amino-1-hydroxy-1-phosphonohexyl)phosphonic acid

> <ALOGPS_LOGP>
-1.00

> <JCHEM_LOGP>
-3.3505792492896913

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.4540887144125194

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6912522287015674

> <JCHEM_PKA_STRONGEST_BASIC>
10.208790179825659

> <JCHEM_POLAR_SURFACE_AREA>
161.31

> <JCHEM_REFRACTIVITY>
56.5758

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
neridronic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255543
     RDKit          3D
Neridronic acid
 33 32  0  0  0  0  0  0  0  0999 V2000
    3.9443    0.3774   -0.7651 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194   -0.4811    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    0.2249    1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249    0.5714    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994   -0.6715   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5905   -0.5181   -1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8408    0.0588   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289   -0.0203   -1.7466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6472   -1.0237    0.6196 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.0983   -0.6299    0.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6183   -2.6014   -0.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708   -1.0016    2.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892    1.7678   -0.1387 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.8182    2.5478   -0.8178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650    2.4403   -0.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522    2.0500    1.5273 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3253   -0.1796   -1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5802    1.1395   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3868   -0.6096    1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527   -1.4653   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702   -0.3637    1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199    1.1787    1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346    1.0308    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306    1.2646   -0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4426   -1.1597   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276   -1.4314    0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202    0.0269   -2.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8645   -1.5555   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3159    0.5007   -2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7128   -2.9751    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283   -1.8715    2.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491    2.0618   -1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084    1.3177    2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
  7 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  8 29  1  0
 11 30  1  0
 12 31  1  0
 15 32  1  0
 16 33  1  0
M  END

HEADER    PROTEIN                                 26-AUG-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-AUG-16         0                                  
HETATM    1  C   UNK     0      -3.232   0.000   0.000  0.00  0.00           C+0
HETATM    2  P   UNK     0      -3.232   1.540   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      -3.232  -1.540   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0      -1.762   1.664   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -3.239  -3.080   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -4.772   0.008   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       4.772   0.000   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0      -3.239   3.080   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.692  -1.540   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -4.772  -1.532   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -4.772   1.540   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.902   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.442   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.572   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.104   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.774   0.770   0.000  0.00  0.00           C+0
CONECT    1    2    3    6   12                                             
CONECT    2    1    4    8   11                                             
CONECT    3    1    5    9   10                                             
CONECT    4    2                                                            
CONECT    5    3                                                            
CONECT    6    1                                                            
CONECT    7   13                                                            
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10    3                                                            
CONECT   11    2                                                            
CONECT   12    1   14                                                       
CONECT   13    7   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   16                                                       
CONECT   16   15   14                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0255543
HETATM    1  N1  UNL     1       3.944   0.377  -0.765  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.519  -0.481   0.333  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.460   0.225   1.115  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.225   0.571   0.268  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.599  -0.671  -0.295  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.591  -0.518  -1.127  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.841   0.059  -0.609  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.729  -0.020  -1.747  1.00  0.00           O  
HETATM    9  P1  UNL     1      -2.647  -1.024   0.620  1.00  0.00           P  
HETATM   10  O2  UNL     1      -4.098  -0.630   0.751  1.00  0.00           O  
HETATM   11  O3  UNL     1      -2.618  -2.601  -0.004  1.00  0.00           O  
HETATM   12  O4  UNL     1      -1.871  -1.002   2.090  1.00  0.00           O  
HETATM   13  P2  UNL     1      -1.889   1.768  -0.139  1.00  0.00           P  
HETATM   14  O5  UNL     1      -0.818   2.548  -0.818  1.00  0.00           O  
HETATM   15  O6  UNL     1      -3.365   2.440  -0.742  1.00  0.00           O  
HETATM   16  O7  UNL     1      -1.852   2.050   1.527  1.00  0.00           O  
HETATM   17  H1  UNL     1       4.325  -0.180  -1.549  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.580   1.139  -0.435  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.387  -0.610   1.048  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.253  -1.465  -0.040  1.00  0.00           H  
HETATM   21  H5  UNL     1       2.070  -0.364   1.965  1.00  0.00           H  
HETATM   22  H6  UNL     1       2.820   1.179   1.522  1.00  0.00           H  
HETATM   23  H7  UNL     1       0.535   1.031   0.991  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.531   1.265  -0.549  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.443  -1.160  -0.888  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.428  -1.431   0.519  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.320   0.027  -2.085  1.00  0.00           H  
HETATM   28  H12 UNL     1      -0.865  -1.556  -1.522  1.00  0.00           H  
HETATM   29  H13 UNL     1      -2.316   0.501  -2.497  1.00  0.00           H  
HETATM   30  H14 UNL     1      -1.713  -2.975   0.098  1.00  0.00           H  
HETATM   31  H15 UNL     1      -1.928  -1.872   2.566  1.00  0.00           H  
HETATM   32  H16 UNL     1      -3.449   2.062  -1.662  1.00  0.00           H  
HETATM   33  H17 UNL     1      -2.208   1.318   2.058  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8    9   13
CONECT    8   29
CONECT    9   10   10   11   12
CONECT   11   30
CONECT   12   31
CONECT   13   14   14   15   16
CONECT   15   32
CONECT   16   33
END

HMDB0255543
     RDKit          3D
Neridronic acid
 33 32  0  0  0  0  0  0  0  0999 V2000
    3.9443    0.3774   -0.7651 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194   -0.4811    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    0.2249    1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249    0.5714    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994   -0.6715   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5905   -0.5181   -1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8408    0.0588   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289   -0.0203   -1.7466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6472   -1.0237    0.6196 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.0983   -0.6299    0.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6183   -2.6014   -0.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708   -1.0016    2.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892    1.7678   -0.1387 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.8182    2.5478   -0.8178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650    2.4403   -0.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522    2.0500    1.5273 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3253   -0.1796   -1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5802    1.1395   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3868   -0.6096    1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527   -1.4653   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702   -0.3637    1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199    1.1787    1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346    1.0308    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306    1.2646   -0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4426   -1.1597   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276   -1.4314    0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202    0.0269   -2.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8645   -1.5555   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3159    0.5007   -2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7128   -2.9751    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283   -1.8715    2.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491    2.0618   -1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084    1.3177    2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
  7 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  8 29  1  0
 11 30  1  0
 12 31  1  0
 15 32  1  0
 16 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Neridronate	Generator
6-AHHDP	MeSH
6-amino-1-Hydroxyhexylidene-1,1-bisphosphonic acid	MeSH
AHHexBP	MeSH
Aminohexane bisphosphonate	MeSH
6-amino-1-Hydroxyhexane-1,1-diphosphonate	MeSH

Chemical Formula

C₆H₁₇NO₇P₂

Average Molecular Weight

277.15

Monoisotopic Molecular Weight

277.048025887

IUPAC Name

(6-amino-1-hydroxy-1-phosphonohexyl)phosphonic acid

Traditional Name

neridronic acid

CAS Registry Number

Not Available

SMILES

NCCCCCC(O)(P(O)(O)=O)P(O)(O)=O

InChI Identifier

InChI=1S/C6H17NO7P2/c7-5-3-1-2-4-6(8,15(9,10)11)16(12,13)14/h8H,1-5,7H2,(H2,9,10,11)(H2,12,13,14)

InChI Key

PUUSSSIBPPTKTP-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
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organophosphorus compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	-1	ALOGPS
logP	-3.4	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	0.69	ChemAxon
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	161.31 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	56.58 m³·mol⁻¹	ChemAxon
Polarizability	23.15 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	150.98	30932474
DeepCCS	[M-H]-	147.72	30932474
DeepCCS	[M-2H]-	183.117	30932474
DeepCCS	[M+Na]+	159.264	30932474
AllCCS	[M+H]+	156.7	32859911
AllCCS	[M+H-H2O]+	153.6	32859911
AllCCS	[M+NH4]+	159.6	32859911
AllCCS	[M+Na]+	160.4	32859911
AllCCS	[M-H]-	151.2	32859911
AllCCS	[M+Na-2H]-	151.9	32859911
AllCCS	[M+HCOO]-	152.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Neridronic acid	NCCCCCC(O)(P(O)(O)=O)P(O)(O)=O	3456.3	Standard polar	33892256
Neridronic acid	NCCCCCC(O)(P(O)(O)=O)P(O)(O)=O	2370.3	Standard non polar	33892256
Neridronic acid	NCCCCCC(O)(P(O)(O)=O)P(O)(O)=O	2560.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Neridronic acid,2TMS,isomer #1	C[Si](C)(C)OC(CCCCCN)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C	2492.6	Semi standard non polar	33892256
Neridronic acid,2TMS,isomer #1	C[Si](C)(C)OC(CCCCCN)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C	2286.0	Standard non polar	33892256
Neridronic acid,2TMS,isomer #1	C[Si](C)(C)OC(CCCCCN)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C	3540.7	Standard polar	33892256
Neridronic acid,2TMS,isomer #2	C[Si](C)(C)NCCCCCC(O[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O	2636.0	Semi standard non polar	33892256
Neridronic acid,2TMS,isomer #2	C[Si](C)(C)NCCCCCC(O[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O	2438.8	Standard non polar	33892256
Neridronic acid,2TMS,isomer #2	C[Si](C)(C)NCCCCCC(O[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O	3564.6	Standard polar	33892256
Neridronic acid,2TMS,isomer #3	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)(CCCCCN)P(=O)(O)O	2485.5	Semi standard non polar	33892256
Neridronic acid,2TMS,isomer #3	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)(CCCCCN)P(=O)(O)O	2322.8	Standard non polar	33892256
Neridronic acid,2TMS,isomer #3	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)(CCCCCN)P(=O)(O)O	3446.8	Standard polar	33892256
Neridronic acid,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)C(O)(CCCCCN)P(=O)(O)O[Si](C)(C)C	2465.6	Semi standard non polar	33892256
Neridronic acid,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)C(O)(CCCCCN)P(=O)(O)O[Si](C)(C)C	2326.8	Standard non polar	33892256
Neridronic acid,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)C(O)(CCCCCN)P(=O)(O)O[Si](C)(C)C	3415.7	Standard polar	33892256
Neridronic acid,2TMS,isomer #5	C[Si](C)(C)NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C	2616.7	Semi standard non polar	33892256
Neridronic acid,2TMS,isomer #5	C[Si](C)(C)NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C	2474.0	Standard non polar	33892256
Neridronic acid,2TMS,isomer #5	C[Si](C)(C)NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C	3439.5	Standard polar	33892256
Neridronic acid,2TMS,isomer #6	C[Si](C)(C)N(CCCCCC(O)(P(=O)(O)O)P(=O)(O)O)[Si](C)(C)C	2684.9	Semi standard non polar	33892256
Neridronic acid,2TMS,isomer #6	C[Si](C)(C)N(CCCCCC(O)(P(=O)(O)O)P(=O)(O)O)[Si](C)(C)C	2544.3	Standard non polar	33892256
Neridronic acid,2TMS,isomer #6	C[Si](C)(C)N(CCCCCC(O)(P(=O)(O)O)P(=O)(O)O)[Si](C)(C)C	3731.3	Standard polar	33892256
Neridronic acid,3TMS,isomer #1	C[Si](C)(C)OC(CCCCCN)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2465.2	Semi standard non polar	33892256
Neridronic acid,3TMS,isomer #1	C[Si](C)(C)OC(CCCCCN)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2340.1	Standard non polar	33892256
Neridronic acid,3TMS,isomer #1	C[Si](C)(C)OC(CCCCCN)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	3257.9	Standard polar	33892256
Neridronic acid,3TMS,isomer #2	C[Si](C)(C)OC(CCCCCN)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2482.8	Semi standard non polar	33892256
Neridronic acid,3TMS,isomer #2	C[Si](C)(C)OC(CCCCCN)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2351.6	Standard non polar	33892256
Neridronic acid,3TMS,isomer #2	C[Si](C)(C)OC(CCCCCN)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3264.1	Standard polar	33892256
Neridronic acid,3TMS,isomer #3	C[Si](C)(C)NCCCCCC(O[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C	2581.4	Semi standard non polar	33892256
Neridronic acid,3TMS,isomer #3	C[Si](C)(C)NCCCCCC(O[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C	2477.1	Standard non polar	33892256
Neridronic acid,3TMS,isomer #3	C[Si](C)(C)NCCCCCC(O[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C	3224.9	Standard polar	33892256
Neridronic acid,3TMS,isomer #4	C[Si](C)(C)OC(CCCCCN([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O	2725.4	Semi standard non polar	33892256
Neridronic acid,3TMS,isomer #4	C[Si](C)(C)OC(CCCCCN([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O	2558.1	Standard non polar	33892256
Neridronic acid,3TMS,isomer #4	C[Si](C)(C)OC(CCCCCN([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O	3448.5	Standard polar	33892256
Neridronic acid,3TMS,isomer #5	C[Si](C)(C)OP(=O)(O)C(O)(CCCCCN)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2440.7	Semi standard non polar	33892256
Neridronic acid,3TMS,isomer #5	C[Si](C)(C)OP(=O)(O)C(O)(CCCCCN)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2378.8	Standard non polar	33892256
Neridronic acid,3TMS,isomer #5	C[Si](C)(C)OP(=O)(O)C(O)(CCCCCN)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3179.5	Standard polar	33892256
Neridronic acid,3TMS,isomer #6	C[Si](C)(C)NCCCCCC(O)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2579.6	Semi standard non polar	33892256
Neridronic acid,3TMS,isomer #6	C[Si](C)(C)NCCCCCC(O)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2525.3	Standard non polar	33892256
Neridronic acid,3TMS,isomer #6	C[Si](C)(C)NCCCCCC(O)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3115.7	Standard polar	33892256
Neridronic acid,3TMS,isomer #7	C[Si](C)(C)NCCCCCC(O)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2558.0	Semi standard non polar	33892256
Neridronic acid,3TMS,isomer #7	C[Si](C)(C)NCCCCCC(O)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2517.3	Standard non polar	33892256
Neridronic acid,3TMS,isomer #7	C[Si](C)(C)NCCCCCC(O)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	3169.4	Standard polar	33892256
Neridronic acid,3TMS,isomer #8	C[Si](C)(C)OP(=O)(O)C(O)(CCCCCN([Si](C)(C)C)[Si](C)(C)C)P(=O)(O)O	2713.7	Semi standard non polar	33892256
Neridronic acid,3TMS,isomer #8	C[Si](C)(C)OP(=O)(O)C(O)(CCCCCN([Si](C)(C)C)[Si](C)(C)C)P(=O)(O)O	2592.1	Standard non polar	33892256
Neridronic acid,3TMS,isomer #8	C[Si](C)(C)OP(=O)(O)C(O)(CCCCCN([Si](C)(C)C)[Si](C)(C)C)P(=O)(O)O	3376.5	Standard polar	33892256
Neridronic acid,4TMS,isomer #1	C[Si](C)(C)OC(CCCCCN)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2459.4	Semi standard non polar	33892256
Neridronic acid,4TMS,isomer #1	C[Si](C)(C)OC(CCCCCN)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2396.9	Standard non polar	33892256
Neridronic acid,4TMS,isomer #1	C[Si](C)(C)OC(CCCCCN)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3040.7	Standard polar	33892256
Neridronic acid,4TMS,isomer #2	C[Si](C)(C)NCCCCCC(O[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2533.9	Semi standard non polar	33892256
Neridronic acid,4TMS,isomer #2	C[Si](C)(C)NCCCCCC(O[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2494.8	Standard non polar	33892256
Neridronic acid,4TMS,isomer #2	C[Si](C)(C)NCCCCCC(O[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2980.3	Standard polar	33892256
Neridronic acid,4TMS,isomer #3	C[Si](C)(C)NCCCCCC(O[Si](C)(C)C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2559.0	Semi standard non polar	33892256
Neridronic acid,4TMS,isomer #3	C[Si](C)(C)NCCCCCC(O[Si](C)(C)C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2525.4	Standard non polar	33892256
Neridronic acid,4TMS,isomer #3	C[Si](C)(C)NCCCCCC(O[Si](C)(C)C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2930.8	Standard polar	33892256
Neridronic acid,4TMS,isomer #4	C[Si](C)(C)OC(CCCCCN([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C	2675.9	Semi standard non polar	33892256
Neridronic acid,4TMS,isomer #4	C[Si](C)(C)OC(CCCCCN([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C	2568.8	Standard non polar	33892256
Neridronic acid,4TMS,isomer #4	C[Si](C)(C)OC(CCCCCN([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C	3156.8	Standard polar	33892256
Neridronic acid,4TMS,isomer #5	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)(CCCCCN)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2397.3	Semi standard non polar	33892256
Neridronic acid,4TMS,isomer #5	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)(CCCCCN)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2421.1	Standard non polar	33892256
Neridronic acid,4TMS,isomer #5	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)(CCCCCN)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2954.6	Standard polar	33892256
Neridronic acid,4TMS,isomer #6	C[Si](C)(C)NCCCCCC(O)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2517.5	Semi standard non polar	33892256
Neridronic acid,4TMS,isomer #6	C[Si](C)(C)NCCCCCC(O)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2545.4	Standard non polar	33892256
Neridronic acid,4TMS,isomer #6	C[Si](C)(C)NCCCCCC(O)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2937.0	Standard polar	33892256
Neridronic acid,4TMS,isomer #7	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)(CCCCCN([Si](C)(C)C)[Si](C)(C)C)P(=O)(O)O	2697.1	Semi standard non polar	33892256
Neridronic acid,4TMS,isomer #7	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)(CCCCCN([Si](C)(C)C)[Si](C)(C)C)P(=O)(O)O	2611.2	Standard non polar	33892256
Neridronic acid,4TMS,isomer #7	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)(CCCCCN([Si](C)(C)C)[Si](C)(C)C)P(=O)(O)O	3087.7	Standard polar	33892256
Neridronic acid,4TMS,isomer #8	C[Si](C)(C)OP(=O)(O)C(O)(CCCCCN([Si](C)(C)C)[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2663.5	Semi standard non polar	33892256
Neridronic acid,4TMS,isomer #8	C[Si](C)(C)OP(=O)(O)C(O)(CCCCCN([Si](C)(C)C)[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2602.3	Standard non polar	33892256
Neridronic acid,4TMS,isomer #8	C[Si](C)(C)OP(=O)(O)C(O)(CCCCCN([Si](C)(C)C)[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	3145.1	Standard polar	33892256
Neridronic acid,5TMS,isomer #1	C[Si](C)(C)OC(CCCCCN)(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2453.4	Semi standard non polar	33892256
Neridronic acid,5TMS,isomer #1	C[Si](C)(C)OC(CCCCCN)(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2443.9	Standard non polar	33892256
Neridronic acid,5TMS,isomer #1	C[Si](C)(C)OC(CCCCCN)(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2847.3	Standard polar	33892256
Neridronic acid,5TMS,isomer #2	C[Si](C)(C)NCCCCCC(O[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2533.4	Semi standard non polar	33892256
Neridronic acid,5TMS,isomer #2	C[Si](C)(C)NCCCCCC(O[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2529.0	Standard non polar	33892256
Neridronic acid,5TMS,isomer #2	C[Si](C)(C)NCCCCCC(O[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2721.8	Standard polar	33892256
Neridronic acid,5TMS,isomer #3	C[Si](C)(C)OC(CCCCCN([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2650.9	Semi standard non polar	33892256
Neridronic acid,5TMS,isomer #3	C[Si](C)(C)OC(CCCCCN([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2576.9	Standard non polar	33892256
Neridronic acid,5TMS,isomer #3	C[Si](C)(C)OC(CCCCCN([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2943.6	Standard polar	33892256
Neridronic acid,5TMS,isomer #4	C[Si](C)(C)OC(CCCCCN([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2689.6	Semi standard non polar	33892256
Neridronic acid,5TMS,isomer #4	C[Si](C)(C)OC(CCCCCN([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2611.6	Standard non polar	33892256
Neridronic acid,5TMS,isomer #4	C[Si](C)(C)OC(CCCCCN([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2880.0	Standard polar	33892256
Neridronic acid,5TMS,isomer #5	C[Si](C)(C)NCCCCCC(O)(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2483.5	Semi standard non polar	33892256
Neridronic acid,5TMS,isomer #5	C[Si](C)(C)NCCCCCC(O)(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2565.7	Standard non polar	33892256
Neridronic acid,5TMS,isomer #5	C[Si](C)(C)NCCCCCC(O)(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2698.6	Standard polar	33892256
Neridronic acid,5TMS,isomer #6	C[Si](C)(C)OP(=O)(O)C(O)(CCCCCN([Si](C)(C)C)[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2655.3	Semi standard non polar	33892256
Neridronic acid,5TMS,isomer #6	C[Si](C)(C)OP(=O)(O)C(O)(CCCCCN([Si](C)(C)C)[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2619.6	Standard non polar	33892256
Neridronic acid,5TMS,isomer #6	C[Si](C)(C)OP(=O)(O)C(O)(CCCCCN([Si](C)(C)C)[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2920.9	Standard polar	33892256
Neridronic acid,6TMS,isomer #1	C[Si](C)(C)NCCCCCC(O[Si](C)(C)C)(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2529.0	Semi standard non polar	33892256
Neridronic acid,6TMS,isomer #1	C[Si](C)(C)NCCCCCC(O[Si](C)(C)C)(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2568.7	Standard non polar	33892256
Neridronic acid,6TMS,isomer #1	C[Si](C)(C)NCCCCCC(O[Si](C)(C)C)(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2532.1	Standard polar	33892256
Neridronic acid,6TMS,isomer #2	C[Si](C)(C)OC(CCCCCN([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2676.6	Semi standard non polar	33892256
Neridronic acid,6TMS,isomer #2	C[Si](C)(C)OC(CCCCCN([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2607.2	Standard non polar	33892256
Neridronic acid,6TMS,isomer #2	C[Si](C)(C)OC(CCCCCN([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2712.1	Standard polar	33892256
Neridronic acid,6TMS,isomer #3	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)(CCCCCN([Si](C)(C)C)[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2640.2	Semi standard non polar	33892256
Neridronic acid,6TMS,isomer #3	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)(CCCCCN([Si](C)(C)C)[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2632.4	Standard non polar	33892256
Neridronic acid,6TMS,isomer #3	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)(CCCCCN([Si](C)(C)C)[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2694.8	Standard polar	33892256
Neridronic acid,7TMS,isomer #1	C[Si](C)(C)OC(CCCCCN([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2714.0	Semi standard non polar	33892256
Neridronic acid,7TMS,isomer #1	C[Si](C)(C)OC(CCCCCN([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2657.1	Standard non polar	33892256
Neridronic acid,7TMS,isomer #1	C[Si](C)(C)OC(CCCCCN([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2562.9	Standard polar	33892256
Neridronic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCCCCN)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C	2964.4	Semi standard non polar	33892256
Neridronic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCCCCN)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C	2663.1	Standard non polar	33892256
Neridronic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCCCCN)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C	3674.2	Standard polar	33892256
Neridronic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCCC(O[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O)O	3118.7	Semi standard non polar	33892256
Neridronic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCCC(O[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O)O	2811.3	Standard non polar	33892256
Neridronic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCCC(O[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O)O	3660.8	Standard polar	33892256
Neridronic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(O)(CCCCCN)P(=O)(O)O	2944.8	Semi standard non polar	33892256
Neridronic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(O)(CCCCCN)P(=O)(O)O	2682.7	Standard non polar	33892256
Neridronic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(O)(CCCCCN)P(=O)(O)O	3627.7	Standard polar	33892256
Neridronic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CCCCCN)P(=O)(O)O[Si](C)(C)C(C)(C)C	2927.6	Semi standard non polar	33892256
Neridronic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CCCCCN)P(=O)(O)O[Si](C)(C)C(C)(C)C	2691.0	Standard non polar	33892256
Neridronic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CCCCCN)P(=O)(O)O[Si](C)(C)C(C)(C)C	3610.1	Standard polar	33892256
Neridronic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C	3101.9	Semi standard non polar	33892256
Neridronic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C	2847.3	Standard non polar	33892256
Neridronic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C	3645.4	Standard polar	33892256
Neridronic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCCCCC(O)(P(=O)(O)O)P(=O)(O)O)[Si](C)(C)C(C)(C)C	3133.2	Semi standard non polar	33892256
Neridronic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCCCCC(O)(P(=O)(O)O)P(=O)(O)O)[Si](C)(C)C(C)(C)C	2896.0	Standard non polar	33892256
Neridronic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCCCCC(O)(P(=O)(O)O)P(=O)(O)O)[Si](C)(C)C(C)(C)C	3821.8	Standard polar	33892256
Neridronic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCCCCN)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3133.3	Semi standard non polar	33892256
Neridronic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCCCCN)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	2822.0	Standard non polar	33892256
Neridronic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCCCCN)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3482.0	Standard polar	33892256
Neridronic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CCCCCN)(P(=O)(O)O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3134.7	Semi standard non polar	33892256
Neridronic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CCCCCN)(P(=O)(O)O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2829.6	Standard non polar	33892256
Neridronic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CCCCCN)(P(=O)(O)O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3469.9	Standard polar	33892256
Neridronic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCCC(O[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C	3302.7	Semi standard non polar	33892256
Neridronic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCCC(O[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C	2985.2	Standard non polar	33892256
Neridronic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCCC(O[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C	3488.8	Standard polar	33892256
Neridronic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O)O	3403.9	Semi standard non polar	33892256
Neridronic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O)O	3061.6	Standard non polar	33892256
Neridronic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O)O	3647.8	Standard polar	33892256
Neridronic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CCCCCN)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3092.4	Semi standard non polar	33892256
Neridronic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CCCCCN)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2839.7	Standard non polar	33892256
Neridronic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CCCCCN)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3428.1	Standard polar	33892256
Neridronic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCCCC(O)(P(=O)(O)O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3302.5	Semi standard non polar	33892256
Neridronic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCCCC(O)(P(=O)(O)O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3010.6	Standard non polar	33892256
Neridronic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCCCC(O)(P(=O)(O)O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3443.4	Standard polar	33892256
Neridronic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCCCC(O)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3276.6	Semi standard non polar	33892256
Neridronic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCCCC(O)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3018.9	Standard non polar	33892256
Neridronic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCCCC(O)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3479.1	Standard polar	33892256
Neridronic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)P(=O)(O)O	3380.0	Semi standard non polar	33892256
Neridronic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)P(=O)(O)O	3092.0	Standard non polar	33892256
Neridronic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)P(=O)(O)O	3649.3	Standard polar	33892256
Neridronic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCCCCN)(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	3283.0	Semi standard non polar	33892256
Neridronic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCCCCN)(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	2947.0	Standard non polar	33892256
Neridronic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCCCCN)(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	3294.8	Standard polar	33892256
Neridronic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCCC(O[Si](C)(C)C(C)(C)C)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3442.3	Semi standard non polar	33892256
Neridronic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCCC(O[Si](C)(C)C(C)(C)C)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3072.9	Standard non polar	33892256
Neridronic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCCC(O[Si](C)(C)C(C)(C)C)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3314.5	Standard polar	33892256
Neridronic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCCC(O[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3458.7	Semi standard non polar	33892256
Neridronic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCCC(O[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3089.5	Standard non polar	33892256
Neridronic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCCC(O[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3262.4	Standard polar	33892256
Neridronic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C	3578.8	Semi standard non polar	33892256
Neridronic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C	3173.6	Standard non polar	33892256
Neridronic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C	3456.6	Standard polar	33892256
Neridronic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(O)(CCCCCN)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3220.3	Semi standard non polar	33892256
Neridronic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(O)(CCCCCN)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2953.0	Standard non polar	33892256
Neridronic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(O)(CCCCCN)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3243.7	Standard polar	33892256
Neridronic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCCCC(O)(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	3417.3	Semi standard non polar	33892256
Neridronic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCCCC(O)(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	3099.5	Standard non polar	33892256
Neridronic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCCCC(O)(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	3289.7	Standard polar	33892256
Neridronic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(O)(CCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)P(=O)(O)O	3574.7	Semi standard non polar	33892256
Neridronic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(O)(CCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)P(=O)(O)O	3187.0	Standard non polar	33892256
Neridronic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(O)(CCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)P(=O)(O)O	3432.2	Standard polar	33892256
Neridronic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3561.2	Semi standard non polar	33892256
Neridronic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3198.9	Standard non polar	33892256
Neridronic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3483.2	Standard polar	33892256
Neridronic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCCCCN)(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	3442.6	Semi standard non polar	33892256
Neridronic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCCCCN)(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	3087.4	Standard non polar	33892256
Neridronic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCCCCN)(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	3195.0	Standard polar	33892256
Neridronic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCCC(O[Si](C)(C)C(C)(C)C)(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	3575.6	Semi standard non polar	33892256
Neridronic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCCC(O[Si](C)(C)C(C)(C)C)(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	3180.3	Standard non polar	33892256
Neridronic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCCC(O[Si](C)(C)C(C)(C)C)(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	3149.1	Standard polar	33892256
Neridronic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3742.4	Semi standard non polar	33892256
Neridronic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3265.4	Standard non polar	33892256
Neridronic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3322.0	Standard polar	33892256
Neridronic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3760.0	Semi standard non polar	33892256
Neridronic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3277.8	Standard non polar	33892256
Neridronic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3278.0	Standard polar	33892256
Neridronic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCCC(O)(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	3543.9	Semi standard non polar	33892256
Neridronic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCCC(O)(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	3186.8	Standard non polar	33892256
Neridronic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCCC(O)(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	3136.2	Standard polar	33892256
Neridronic acid,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CCCCCN([Si](C)(C)C(C)(C)C)[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	3711.5	Semi standard non polar	33892256
Neridronic acid,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CCCCCN([Si](C)(C)C(C)(C)C)[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	3279.1	Standard non polar	33892256
Neridronic acid,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CCCCCN([Si](C)(C)C(C)(C)C)[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	3310.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Neridronic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9110000000-db7c293bfe2b41f6a43b	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neridronic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neridronic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neridronic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neridronic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neridronic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neridronic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neridronic acid GC-MS (TBDMS_1_3) - 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 - Neridronic acid 10V, Positive-QTOF	splash10-03fs-0590000000-eb96efeab0f8f03698f4	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neridronic acid 20V, Positive-QTOF	splash10-003s-3900000000-d729e9b17b84bfc24bce	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neridronic acid 40V, Positive-QTOF	splash10-05o3-9020000000-3b1f1f3fe7293b84aacb	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neridronic acid 10V, Negative-QTOF	splash10-004i-2590000000-68b10e550b98538463ed	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neridronic acid 20V, Negative-QTOF	splash10-055f-4940000000-973e6b3fe93b22546fcc	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neridronic acid 40V, Negative-QTOF	splash10-003r-9000000000-faa3c0772fb195b5a21f	2017-07-26	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 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	¹³C NMR Spectrum (1D, 200 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, 300 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, 400 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	¹H NMR Spectrum (1D, 500 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	¹³C NMR Spectrum (1D, 600 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, 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	¹H NMR Spectrum (1D, 900 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

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

DB11620

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

Neridronic acid

METLIN ID

Not Available

PubChem Compound

71237

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 Neridronic acid (HMDB0255543)

MOL for HMDB0255543 (Neridronic acid)

3D MOL for HMDB0255543 (Neridronic acid)

3D SDF for HMDB0255543 (Neridronic acid)

3D-SDF for HMDB0255543 (Neridronic acid)

PDB for HMDB0255543 (Neridronic acid)

3D PDB for HMDB0255543 (Neridronic acid)

SMILES for HMDB0255543 (Neridronic acid)

INCHI for HMDB0255543 (Neridronic acid)

Structure for HMDB0255543 (Neridronic acid)

3D Structure for HMDB0255543 (Neridronic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra