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Showing metabocard for Aminobutane bisphosphonate (HMDB0249923)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 06:52:07 UTC
Update Date2021-09-26 23:01:04 UTC
HMDB IDHMDB0249923
Secondary Accession NumbersNone
Metabolite Identification
Common NameAminobutane bisphosphonate
DescriptionAminobutane bisphosphonate, also known as abutbp, belongs to the class of organic compounds known as bisphosphonates. These are organic compounds containing two phosphonate groups linked together through a carbon atoms. Based on a literature review very few articles have been published on Aminobutane bisphosphonate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Aminobutane bisphosphonate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Aminobutane bisphosphonate 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0249923 (Aminobutane bisphosphonate)


  Mrv1652309112108522D          

 13 12  0  0  0  0            999 V2000
    2.8875   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
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3D MOL for HMDB0249923 (Aminobutane bisphosphonate)

HMDB0249923
     RDKit          3D
Aminobutane bisphosphonate
 26 25  0  0  0  0  0  0  0  0999 V2000
    3.2337   -0.4316    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841    0.0918    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208   -0.5845   -0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5671   -0.1448    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9121   -0.4158    1.4351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7366   -1.0603   -0.9765 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.6930   -0.1625   -1.7053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9131   -1.9880   -2.1275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6633   -2.1375   -0.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6797    1.6373   -0.1931 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.1784    2.0579   -1.3587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571    2.3906    1.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2629    2.1360   -0.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404   -1.3926   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436    0.2877   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8837   -0.5985    0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665   -0.1667    1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9057    1.1854    0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156   -1.6698   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945   -0.3341   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951   -0.0384    1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248    0.1314    2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752   -2.8338   -2.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693   -1.6594    0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711    2.5960    1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3466    3.1042   -0.2716 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
  4  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  4 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  5 22  1  0
  8 23  1  0
  9 24  1  0
 12 25  1  0
 13 26  1  0
M  END
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3D SDF for HMDB0249923 (Aminobutane bisphosphonate)


  Mrv1652309112108522D          

 13 12  0  0  0  0            999 V2000
    2.8875   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249923

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(N)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H13NO6P2/c1-2-3-4(5,12(6,7)8)13(9,10)11/h2-3,5H2,1H3,(H2,6,7,8)(H2,9,10,11)

> <INCHI_KEY>
XLIREHXMRXKQIV-UHFFFAOYSA-N

> <FORMULA>
C4H13NO6P2

> <MOLECULAR_WEIGHT>
233.097

> <EXACT_MASS>
233.021811139

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.397849143728934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1-amino-1-phosphonobutyl)phosphonic acid

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-2.878030560091053

> <ALOGPS_LOGS>
-1.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-0.05255564374699073

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.7966183666060198

> <JCHEM_PKA_STRONGEST_BASIC>
10.25185457713053

> <JCHEM_POLAR_SURFACE_AREA>
141.08

> <JCHEM_REFRACTIVITY>
45.445100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-amino-1-phosphonobutylphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0249923 (Aminobutane bisphosphonate)

HMDB0249923
     RDKit          3D
Aminobutane bisphosphonate
 26 25  0  0  0  0  0  0  0  0999 V2000
    3.2337   -0.4316    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841    0.0918    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208   -0.5845   -0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5671   -0.1448    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9121   -0.4158    1.4351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7366   -1.0603   -0.9765 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.6930   -0.1625   -1.7053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9131   -1.9880   -2.1275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6633   -2.1375   -0.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6797    1.6373   -0.1931 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.1784    2.0579   -1.3587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571    2.3906    1.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2629    2.1360   -0.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404   -1.3926   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436    0.2877   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8837   -0.5985    0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665   -0.1667    1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9057    1.1854    0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156   -1.6698   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945   -0.3341   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951   -0.0384    1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248    0.1314    2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752   -2.8338   -2.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693   -1.6594    0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711    2.5960    1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3466    3.1042   -0.2716 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
  4  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  4 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  5 22  1  0
  8 23  1  0
  9 24  1  0
 12 25  1  0
 13 26  1  0
M  END
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PDB for HMDB0249923 (Aminobutane bisphosphonate)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       5.390  -0.206   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850  -0.206   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.080  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.000  -1.540   0.000  0.00  0.00           N+0
HETATM    6  P   UNK     0       1.540  -3.080   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0       1.540  -4.620   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       3.080  -3.080   0.000  0.00  0.00           O+0
HETATM   10  P   UNK     0       1.540   0.000   0.000  0.00  0.00           P+0
HETATM   11  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.080   0.000   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6   10                                             
CONECT    5    4                                                            
CONECT    6    4    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    4   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0249923 (Aminobutane bisphosphonate)

COMPND    HMDB0249923
HETATM    1  C1  UNL     1       3.234  -0.432   0.092  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.884   0.092   0.533  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.821  -0.585  -0.293  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.567  -0.145   0.054  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.912  -0.416   1.435  1.00  0.00           N  
HETATM    6  P1  UNL     1      -1.737  -1.060  -0.976  1.00  0.00           P  
HETATM    7  O1  UNL     1      -2.693  -0.162  -1.705  1.00  0.00           O  
HETATM    8  O2  UNL     1      -0.913  -1.988  -2.128  1.00  0.00           O  
HETATM    9  O3  UNL     1      -2.663  -2.137  -0.053  1.00  0.00           O  
HETATM   10  P2  UNL     1      -0.680   1.637  -0.193  1.00  0.00           P  
HETATM   11  O4  UNL     1       0.178   2.058  -1.359  1.00  0.00           O  
HETATM   12  O5  UNL     1      -0.057   2.391   1.189  1.00  0.00           O  
HETATM   13  O6  UNL     1      -2.263   2.136  -0.509  1.00  0.00           O  
HETATM   14  H1  UNL     1       3.140  -1.393  -0.445  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.744   0.288  -0.591  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.884  -0.598   0.965  1.00  0.00           H  
HETATM   17  H4  UNL     1       1.767  -0.167   1.605  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.906   1.185   0.394  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.916  -1.670  -0.180  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.994  -0.334  -1.358  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.895  -0.038   1.567  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.325   0.131   2.102  1.00  0.00           H  
HETATM   23  H10 UNL     1      -1.375  -2.834  -2.285  1.00  0.00           H  
HETATM   24  H11 UNL     1      -3.269  -1.659   0.579  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.771   2.596   1.832  1.00  0.00           H  
HETATM   26  H13 UNL     1      -2.347   3.104  -0.272  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5    6   10
CONECT    5   21   22
CONECT    6    7    7    8    9
CONECT    8   23
CONECT    9   24
CONECT   10   11   11   12   13
CONECT   12   25
CONECT   13   26
END
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SMILES for HMDB0249923 (Aminobutane bisphosphonate)

CCCC(N)(P(O)(O)=O)P(O)(O)=O
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INCHI for HMDB0249923 (Aminobutane bisphosphonate)

InChI=1S/C4H13NO6P2/c1-2-3-4(5,12(6,7)8)13(9,10)11/h2-3,5H2,1H3,(H2,6,7,8)(H2,9,10,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Aminobutane bisphosphonic acidGenerator
AButBPMeSH
Aminobutane 1,1-diphosphonateMeSH
Aminobutylidene diphosphonateMeSH
Chemical FormulaC4H13NO6P2
Average Molecular Weight233.097
Monoisotopic Molecular Weight233.021811139
IUPAC Name(1-amino-1-phosphonobutyl)phosphonic acid
Traditional Name1-amino-1-phosphonobutylphosphonic acid
CAS Registry NumberNot Available
SMILES
CCCC(N)(P(O)(O)=O)P(O)(O)=O
InChI Identifier
InChI=1S/C4H13NO6P2/c1-2-3-4(5,12(6,7)8)13(9,10)11/h2-3,5H2,1H3,(H2,6,7,8)(H2,9,10,11)
InChI KeyXLIREHXMRXKQIV-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphonic acids and derivatives
Sub ClassBisphosphonates
Direct ParentBisphosphonates
Alternative Parents
Substituents
  • Bisphosphonate
  • Organophosphonic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organophosphorus compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.77ALOGPS
logP-2.9ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)-0.8ChemAxon
pKa (Strongest Basic)10.25ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area141.08 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity45.45 m³·mol⁻¹ChemAxon
Polarizability18.4 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+139.13630932474
DeepCCS[M-H]-135.36930932474
DeepCCS[M-2H]-172.24530932474
DeepCCS[M+Na]+147.78330932474
AllCCS[M+H]+149.832859911
AllCCS[M+H-H2O]+146.332859911
AllCCS[M+NH4]+153.032859911
AllCCS[M+Na]+153.932859911
AllCCS[M-H]-139.432859911
AllCCS[M+Na-2H]-140.832859911
AllCCS[M+HCOO]-142.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Aminobutane bisphosphonateCCCC(N)(P(O)(O)=O)P(O)(O)=O3397.0Standard polar33892256
Aminobutane bisphosphonateCCCC(N)(P(O)(O)=O)P(O)(O)=O1776.6Standard non polar33892256
Aminobutane bisphosphonateCCCC(N)(P(O)(O)=O)P(O)(O)=O2088.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Aminobutane bisphosphonate,1TMS,isomer #1CCCC(N)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C2058.8Semi standard non polar33892256
Aminobutane bisphosphonate,1TMS,isomer #1CCCC(N)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C1864.3Standard non polar33892256
Aminobutane bisphosphonate,1TMS,isomer #1CCCC(N)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C3606.0Standard polar33892256
Aminobutane bisphosphonate,1TMS,isomer #2CCCC(N[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O2160.4Semi standard non polar33892256
Aminobutane bisphosphonate,1TMS,isomer #2CCCC(N[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O1859.7Standard non polar33892256
Aminobutane bisphosphonate,1TMS,isomer #2CCCC(N[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O3213.6Standard polar33892256
Aminobutane bisphosphonate,2TMS,isomer #1CCCC(N)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C2035.6Semi standard non polar33892256
Aminobutane bisphosphonate,2TMS,isomer #1CCCC(N)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C1938.0Standard non polar33892256
Aminobutane bisphosphonate,2TMS,isomer #1CCCC(N)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C3208.2Standard polar33892256
Aminobutane bisphosphonate,2TMS,isomer #2CCCC(N)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C2067.4Semi standard non polar33892256
Aminobutane bisphosphonate,2TMS,isomer #2CCCC(N)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C1939.2Standard non polar33892256
Aminobutane bisphosphonate,2TMS,isomer #2CCCC(N)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C3263.1Standard polar33892256
Aminobutane bisphosphonate,2TMS,isomer #3CCCC(N[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C2167.0Semi standard non polar33892256
Aminobutane bisphosphonate,2TMS,isomer #3CCCC(N[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C1916.6Standard non polar33892256
Aminobutane bisphosphonate,2TMS,isomer #3CCCC(N[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C2779.8Standard polar33892256
Aminobutane bisphosphonate,2TMS,isomer #4CCCC(N([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O2223.4Semi standard non polar33892256
Aminobutane bisphosphonate,2TMS,isomer #4CCCC(N([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O2072.3Standard non polar33892256
Aminobutane bisphosphonate,2TMS,isomer #4CCCC(N([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O3020.6Standard polar33892256
Aminobutane bisphosphonate,3TMS,isomer #1CCCC(N)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C2026.5Semi standard non polar33892256
Aminobutane bisphosphonate,3TMS,isomer #1CCCC(N)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C1983.7Standard non polar33892256
Aminobutane bisphosphonate,3TMS,isomer #1CCCC(N)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C3034.6Standard polar33892256
Aminobutane bisphosphonate,3TMS,isomer #2CCCC(N[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C2116.5Semi standard non polar33892256
Aminobutane bisphosphonate,3TMS,isomer #2CCCC(N[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C1957.3Standard non polar33892256
Aminobutane bisphosphonate,3TMS,isomer #2CCCC(N[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C2563.4Standard polar33892256
Aminobutane bisphosphonate,3TMS,isomer #3CCCC(N[Si](C)(C)C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C2143.5Semi standard non polar33892256
Aminobutane bisphosphonate,3TMS,isomer #3CCCC(N[Si](C)(C)C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C1975.9Standard non polar33892256
Aminobutane bisphosphonate,3TMS,isomer #3CCCC(N[Si](C)(C)C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C2521.3Standard polar33892256
Aminobutane bisphosphonate,3TMS,isomer #4CCCC(N([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C2216.1Semi standard non polar33892256
Aminobutane bisphosphonate,3TMS,isomer #4CCCC(N([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C2098.2Standard non polar33892256
Aminobutane bisphosphonate,3TMS,isomer #4CCCC(N([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C2685.2Standard polar33892256
Aminobutane bisphosphonate,4TMS,isomer #1CCCC(N)(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C2024.9Semi standard non polar33892256
Aminobutane bisphosphonate,4TMS,isomer #1CCCC(N)(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C2033.3Standard non polar33892256
Aminobutane bisphosphonate,4TMS,isomer #1CCCC(N)(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C2910.4Standard polar33892256
Aminobutane bisphosphonate,4TMS,isomer #2CCCC(N[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C2114.2Semi standard non polar33892256
Aminobutane bisphosphonate,4TMS,isomer #2CCCC(N[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C2031.7Standard non polar33892256
Aminobutane bisphosphonate,4TMS,isomer #2CCCC(N[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C2385.3Standard polar33892256
Aminobutane bisphosphonate,4TMS,isomer #3CCCC(N([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C2171.0Semi standard non polar33892256
Aminobutane bisphosphonate,4TMS,isomer #3CCCC(N([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C2101.8Standard non polar33892256
Aminobutane bisphosphonate,4TMS,isomer #3CCCC(N([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C2497.1Standard polar33892256
Aminobutane bisphosphonate,4TMS,isomer #4CCCC(N([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C2189.1Semi standard non polar33892256
Aminobutane bisphosphonate,4TMS,isomer #4CCCC(N([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C2137.7Standard non polar33892256
Aminobutane bisphosphonate,4TMS,isomer #4CCCC(N([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C2445.3Standard polar33892256
Aminobutane bisphosphonate,5TMS,isomer #1CCCC(N[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)C2144.1Semi standard non polar33892256
Aminobutane bisphosphonate,5TMS,isomer #1CCCC(N[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)C2125.1Standard non polar33892256
Aminobutane bisphosphonate,5TMS,isomer #1CCCC(N[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)C2188.8Standard polar33892256
Aminobutane bisphosphonate,5TMS,isomer #2CCCC(N([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)C2179.7Semi standard non polar33892256
Aminobutane bisphosphonate,5TMS,isomer #2CCCC(N([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)C2176.6Standard non polar33892256
Aminobutane bisphosphonate,5TMS,isomer #2CCCC(N([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)C2323.3Standard polar33892256
Aminobutane bisphosphonate,6TMS,isomer #1CCCC(N([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)C2217.8Semi standard non polar33892256
Aminobutane bisphosphonate,6TMS,isomer #1CCCC(N([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)C2275.3Standard non polar33892256
Aminobutane bisphosphonate,6TMS,isomer #1CCCC(N([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)C2195.1Standard polar33892256
Aminobutane bisphosphonate,1TBDMS,isomer #1CCCC(N)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C2313.6Semi standard non polar33892256
Aminobutane bisphosphonate,1TBDMS,isomer #1CCCC(N)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C2080.9Standard non polar33892256
Aminobutane bisphosphonate,1TBDMS,isomer #1CCCC(N)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C3785.4Standard polar33892256
Aminobutane bisphosphonate,1TBDMS,isomer #2CCCC(N[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O)O2420.8Semi standard non polar33892256
Aminobutane bisphosphonate,1TBDMS,isomer #2CCCC(N[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O)O2093.9Standard non polar33892256
Aminobutane bisphosphonate,1TBDMS,isomer #2CCCC(N[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O)O3226.0Standard polar33892256
Aminobutane bisphosphonate,2TBDMS,isomer #1CCCC(N)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C2505.5Semi standard non polar33892256
Aminobutane bisphosphonate,2TBDMS,isomer #1CCCC(N)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C2333.4Standard non polar33892256
Aminobutane bisphosphonate,2TBDMS,isomer #1CCCC(N)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C3519.3Standard polar33892256
Aminobutane bisphosphonate,2TBDMS,isomer #2CCCC(N)(P(=O)(O)O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2523.3Semi standard non polar33892256
Aminobutane bisphosphonate,2TBDMS,isomer #2CCCC(N)(P(=O)(O)O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2327.2Standard non polar33892256
Aminobutane bisphosphonate,2TBDMS,isomer #2CCCC(N)(P(=O)(O)O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3551.4Standard polar33892256
Aminobutane bisphosphonate,2TBDMS,isomer #3CCCC(N[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C2633.5Semi standard non polar33892256
Aminobutane bisphosphonate,2TBDMS,isomer #3CCCC(N[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C2327.3Standard non polar33892256
Aminobutane bisphosphonate,2TBDMS,isomer #3CCCC(N[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C3021.0Standard polar33892256
Aminobutane bisphosphonate,2TBDMS,isomer #4CCCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O)O2695.9Semi standard non polar33892256
Aminobutane bisphosphonate,2TBDMS,isomer #4CCCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O)O2471.9Standard non polar33892256
Aminobutane bisphosphonate,2TBDMS,isomer #4CCCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O)O3107.1Standard polar33892256
Aminobutane bisphosphonate,3TBDMS,isomer #1CCCC(N)(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)C2687.3Semi standard non polar33892256
Aminobutane bisphosphonate,3TBDMS,isomer #1CCCC(N)(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)C2498.1Standard non polar33892256
Aminobutane bisphosphonate,3TBDMS,isomer #1CCCC(N)(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)C3425.6Standard polar33892256
Aminobutane bisphosphonate,3TBDMS,isomer #2CCCC(N[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)C2783.6Semi standard non polar33892256
Aminobutane bisphosphonate,3TBDMS,isomer #2CCCC(N[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)C2491.1Standard non polar33892256
Aminobutane bisphosphonate,3TBDMS,isomer #2CCCC(N[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)C2904.7Standard polar33892256
Aminobutane bisphosphonate,3TBDMS,isomer #3CCCC(N[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)C2805.2Semi standard non polar33892256
Aminobutane bisphosphonate,3TBDMS,isomer #3CCCC(N[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)C2497.0Standard non polar33892256
Aminobutane bisphosphonate,3TBDMS,isomer #3CCCC(N[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)C2870.5Standard polar33892256
Aminobutane bisphosphonate,3TBDMS,isomer #4CCCC(N([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)C2863.3Semi standard non polar33892256
Aminobutane bisphosphonate,3TBDMS,isomer #4CCCC(N([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)C2622.1Standard non polar33892256
Aminobutane bisphosphonate,3TBDMS,isomer #4CCCC(N([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)C2975.4Standard polar33892256
Aminobutane bisphosphonate,4TBDMS,isomer #1CCCC(N)(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)C2850.0Semi standard non polar33892256
Aminobutane bisphosphonate,4TBDMS,isomer #1CCCC(N)(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)C2637.7Standard non polar33892256
Aminobutane bisphosphonate,4TBDMS,isomer #1CCCC(N)(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)C3314.4Standard polar33892256
Aminobutane bisphosphonate,4TBDMS,isomer #2CCCC(N[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)C2940.2Semi standard non polar33892256
Aminobutane bisphosphonate,4TBDMS,isomer #2CCCC(N[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)C2654.2Standard non polar33892256
Aminobutane bisphosphonate,4TBDMS,isomer #2CCCC(N[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)C2772.9Standard polar33892256
Aminobutane bisphosphonate,4TBDMS,isomer #3CCCC(N([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)C2997.4Semi standard non polar33892256
Aminobutane bisphosphonate,4TBDMS,isomer #3CCCC(N([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)C2753.9Standard non polar33892256
Aminobutane bisphosphonate,4TBDMS,isomer #3CCCC(N([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)C2868.1Standard polar33892256
Aminobutane bisphosphonate,4TBDMS,isomer #4CCCC(N([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)C3033.0Semi standard non polar33892256
Aminobutane bisphosphonate,4TBDMS,isomer #4CCCC(N([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)C2771.6Standard non polar33892256
Aminobutane bisphosphonate,4TBDMS,isomer #4CCCC(N([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)C2815.5Standard polar33892256
Aminobutane bisphosphonate,5TBDMS,isomer #1CCCC(N[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)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3086.9Semi standard non polar33892256
Aminobutane bisphosphonate,5TBDMS,isomer #1CCCC(N[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)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2849.7Standard non polar33892256
Aminobutane bisphosphonate,5TBDMS,isomer #1CCCC(N[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)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2691.4Standard polar33892256
Aminobutane bisphosphonate,5TBDMS,isomer #2CCCC(N([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[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3153.5Semi standard non polar33892256
Aminobutane bisphosphonate,5TBDMS,isomer #2CCCC(N([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[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2934.5Standard non polar33892256
Aminobutane bisphosphonate,5TBDMS,isomer #2CCCC(N([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[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2773.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Aminobutane bisphosphonate GC-MS (Non-derivatized) - 70eV, Positivesplash10-002r-8920000000-1cb73832ead817292d782021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aminobutane bisphosphonate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminobutane bisphosphonate 10V, Negative-QTOFsplash10-001i-0090000000-996c40c82114682b48392021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminobutane bisphosphonate 20V, Negative-QTOFsplash10-01q9-9050000000-4627a9fd830f3c65d5012021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminobutane bisphosphonate 40V, Negative-QTOFsplash10-03di-9000000000-29aa43e14ba820fd2f812021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminobutane bisphosphonate 10V, Positive-QTOFsplash10-001i-3090000000-5edbb5e895e21f8e7dca2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminobutane bisphosphonate 20V, Positive-QTOFsplash10-001i-1390000000-29293f0c1f359acf6e972021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminobutane bisphosphonate 40V, Positive-QTOFsplash10-00di-9100000000-6990a25a6e9ed49ca1be2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID148191
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound169445
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]