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Showing metabocard for (3-Aminopropyl)(n-butyl)phosphinic acid (HMDB0249860)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 06:46:26 UTC
Update Date2021-09-26 23:00:58 UTC
HMDB IDHMDB0249860
Secondary Accession NumbersNone
Metabolite Identification
Common Name(3-Aminopropyl)(n-butyl)phosphinic acid
DescriptionSGS-742 belongs to the class of organic compounds known as organophosphorus compounds. These are organic compounds containing the phosphorus atom. SGS-742 is a very strong basic compound (based on its pKa). SGS742 significantly enhances the release of glutamate, aspartate, glycine and somatostatin in vivo. Single doses cause a significant enhancement of the mRNA and protein levels of NGF and BDNF in the cortex and hippocampus of rats. SGS742 blocks the late inhibitory postsynaptic potential and the paired-pulse inhibition of population spikes recorded from CA1 pyramidal neurons of the hippocampus of rats in vitro and in vivo. Chronic administration of SGS742 causes an up-regulation of GABA(B) receptors in the frontal cortex of rats. This compound has been identified in human blood as reported by (PMID: 31557052 ). (3-aminopropyl)(n-butyl)phosphinic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (3-Aminopropyl)(n-butyl)phosphinic 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0249860 ((3-Aminopropyl)(n-butyl)phosphinic acid)


  Mrv1652310211601242D          

 11 10  0  0  0  0            999 V2000
    2.2539   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    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
    0.8250    0.0000    0.0000 P   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
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    2.4750    0.0000 N   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
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
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3D MOL for HMDB0249860 ((3-Aminopropyl)(n-butyl)phosphinic acid)

HMDB0249860
     RDKit          3D
(3-Aminopropyl)(n-butyl)phosphinic acid
 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.2585    0.9768    1.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4013    0.4191   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0695    0.0235   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3966   -1.0360    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1971   -1.4953   -0.6942 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.6290   -2.8337   -0.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726   -1.6598   -2.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -0.2227   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6511   -0.6999    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6165    0.4813    0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0287    1.5946    1.0902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029    1.2782    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9591    1.8250    1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5602    0.1766    1.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8388    1.2135   -0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0310   -0.5154   -0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2279   -0.4353   -1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173    0.9151   -0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472   -1.9502   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145   -0.7670    1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1287   -0.7540   -2.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7279    0.2670   -1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674    0.5986    0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142   -1.0304    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669   -1.5256   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5253    0.1732    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    0.7338   -0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1954    2.4725    0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877    1.7765    2.0184 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  2  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
M  END
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3D SDF for HMDB0249860 ((3-Aminopropyl)(n-butyl)phosphinic acid)


  Mrv1652310211601242D          

 11 10  0  0  0  0            999 V2000
    2.2539   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    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
    0.8250    0.0000    0.0000 P   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
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    2.4750    0.0000 N   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
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249860

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCP(O)(=O)CCCN

> <INCHI_IDENTIFIER>
InChI=1S/C7H18NO2P/c1-2-3-6-11(9,10)7-4-5-8/h2-8H2,1H3,(H,9,10)

> <INCHI_KEY>
ONNMDRQRSGKZCN-UHFFFAOYSA-N

> <FORMULA>
C7H18NO2P

> <MOLECULAR_WEIGHT>
179.2

> <EXACT_MASS>
179.107515822

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.458498951172228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-aminopropyl)(butyl)phosphinic acid

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
-1.3431968094062736

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9206422836588546

> <JCHEM_PKA_STRONGEST_BASIC>
10.208044501653138

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
47.6217

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-aminopropyl(butyl)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0249860 ((3-Aminopropyl)(n-butyl)phosphinic acid)

HMDB0249860
     RDKit          3D
(3-Aminopropyl)(n-butyl)phosphinic acid
 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.2585    0.9768    1.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4013    0.4191   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0695    0.0235   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3966   -1.0360    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1971   -1.4953   -0.6942 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.6290   -2.8337   -0.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726   -1.6598   -2.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -0.2227   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6511   -0.6999    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6165    0.4813    0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0287    1.5946    1.0902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029    1.2782    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9591    1.8250    1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5602    0.1766    1.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8388    1.2135   -0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0310   -0.5154   -0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2279   -0.4353   -1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173    0.9151   -0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472   -1.9502   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145   -0.7670    1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1287   -0.7540   -2.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7279    0.2670   -1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674    0.5986    0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142   -1.0304    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669   -1.5256   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5253    0.1732    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    0.7338   -0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1954    2.4725    0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877    1.7765    2.0184 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  2  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
M  END
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PDB for HMDB0249860 ((3-Aminopropyl)(n-butyl)phosphinic acid)

HEADER    PROTEIN                                 21-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-16         0                                  
HETATM    1  C   UNK     0       4.207  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.874  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.874  -2.310   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  P   UNK     0       1.540   0.000   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0       3.080  -0.000   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.540   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.206   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.206   3.850   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -1.127   4.620   0.000  0.00  0.00           N+0
HETATM   11  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                                                       
CONECT    5    4    6    7   11                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    5                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0249860 ((3-Aminopropyl)(n-butyl)phosphinic acid)

COMPND    HMDB0249860
HETATM    1  C1  UNL     1      -3.258   0.977   1.167  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.401   0.419  -0.213  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.069   0.024  -0.812  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.397  -1.036   0.041  1.00  0.00           C  
HETATM    5  P1  UNL     1       0.197  -1.495  -0.694  1.00  0.00           P  
HETATM    6  O1  UNL     1       0.629  -2.834  -0.145  1.00  0.00           O  
HETATM    7  O2  UNL     1      -0.073  -1.660  -2.372  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.434  -0.223  -0.477  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.651  -0.700   0.280  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.617   0.481   0.391  1.00  0.00           C  
HETATM   11  N1  UNL     1       3.029   1.595   1.090  1.00  0.00           N  
HETATM   12  H1  UNL     1      -2.203   1.278   1.346  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.959   1.825   1.366  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.560   0.177   1.892  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.839   1.214  -0.857  1.00  0.00           H  
HETATM   16  H5  UNL     1      -4.031  -0.515  -0.231  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.228  -0.435  -1.808  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.417   0.915  -0.922  1.00  0.00           H  
HETATM   19  H8  UNL     1      -2.047  -1.950  -0.020  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.315  -0.767   1.091  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.129  -0.754  -2.792  1.00  0.00           H  
HETATM   22  H11 UNL     1       1.728   0.267  -1.427  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.967   0.599   0.139  1.00  0.00           H  
HETATM   24  H13 UNL     1       2.314  -1.030   1.284  1.00  0.00           H  
HETATM   25  H14 UNL     1       3.167  -1.526  -0.201  1.00  0.00           H  
HETATM   26  H15 UNL     1       4.525   0.173   0.975  1.00  0.00           H  
HETATM   27  H16 UNL     1       3.985   0.734  -0.621  1.00  0.00           H  
HETATM   28  H17 UNL     1       3.195   2.472   0.514  1.00  0.00           H  
HETATM   29  H18 UNL     1       3.488   1.777   2.018  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6    6    7    8
CONECT    7   21
CONECT    8    9   22   23
CONECT    9   10   24   25
CONECT   10   11   26   27
CONECT   11   28   29
END
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SMILES for HMDB0249860 ((3-Aminopropyl)(n-butyl)phosphinic acid)

CCCCP(O)(=O)CCCN
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INCHI for HMDB0249860 ((3-Aminopropyl)(n-butyl)phosphinic acid)

InChI=1S/C7H18NO2P/c1-2-3-6-11(9,10)7-4-5-8/h2-8H2,1H3,(H,9,10)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(3-Aminopropyl)(N-butyl)phosphinic acidMeSH
3-Aminopropyl-N-butyl phosphinic acidMeSH
SGS-742MeSH
Chemical FormulaC7H18NO2P
Average Molecular Weight179.2
Monoisotopic Molecular Weight179.107515822
IUPAC Name(3-aminopropyl)(butyl)phosphinic acid
Traditional Name3-aminopropyl(butyl)phosphinic acid
CAS Registry NumberNot Available
SMILES
CCCCP(O)(=O)CCCN
InChI Identifier
InChI=1S/C7H18NO2P/c1-2-3-6-11(9,10)7-4-5-8/h2-8H2,1H3,(H,9,10)
InChI KeyONNMDRQRSGKZCN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organophosphorus compounds. These are organic compounds containing the phosphorus atom.
KingdomOrganic compounds
Super ClassOrganophosphorus compounds
ClassNot Available
Sub ClassNot Available
Direct ParentOrganophosphorus compounds
Alternative Parents
Substituents
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organophosphorus compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • 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
logP0.19ALOGPS
logP-1.3ChemAxon
logS-0.93ALOGPS
pKa (Strongest Acidic)1.92ChemAxon
pKa (Strongest Basic)10.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity47.62 m³·mol⁻¹ChemAxon
Polarizability19.46 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]+137.0930932474
DeepCCS[M-H]-134.33430932474
DeepCCS[M-2H]-171.25630932474
DeepCCS[M+Na]+146.60330932474
AllCCS[M+H]+139.632859911
AllCCS[M+H-H2O]+135.932859911
AllCCS[M+NH4]+143.032859911
AllCCS[M+Na]+144.032859911
AllCCS[M-H]-139.132859911
AllCCS[M+Na-2H]-141.132859911
AllCCS[M+HCOO]-143.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(3-Aminopropyl)(n-butyl)phosphinic acidCCCCP(O)(=O)CCCN2171.9Standard polar33892256
(3-Aminopropyl)(n-butyl)phosphinic acidCCCCP(O)(=O)CCCN1410.4Standard non polar33892256
(3-Aminopropyl)(n-butyl)phosphinic acidCCCCP(O)(=O)CCCN1557.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(3-Aminopropyl)(n-butyl)phosphinic acid,1TMS,isomer #1CCCCP(=O)(CCCN)O[Si](C)(C)C1677.2Semi standard non polar33892256
(3-Aminopropyl)(n-butyl)phosphinic acid,1TMS,isomer #1CCCCP(=O)(CCCN)O[Si](C)(C)C1579.9Standard non polar33892256
(3-Aminopropyl)(n-butyl)phosphinic acid,1TMS,isomer #1CCCCP(=O)(CCCN)O[Si](C)(C)C2284.2Standard polar33892256
(3-Aminopropyl)(n-butyl)phosphinic acid,1TMS,isomer #2CCCCP(=O)(O)CCCN[Si](C)(C)C1783.3Semi standard non polar33892256
(3-Aminopropyl)(n-butyl)phosphinic acid,1TMS,isomer #2CCCCP(=O)(O)CCCN[Si](C)(C)C1627.9Standard non polar33892256
(3-Aminopropyl)(n-butyl)phosphinic acid,1TMS,isomer #2CCCCP(=O)(O)CCCN[Si](C)(C)C2403.0Standard polar33892256
(3-Aminopropyl)(n-butyl)phosphinic acid,2TMS,isomer #1CCCCP(=O)(CCCN[Si](C)(C)C)O[Si](C)(C)C1800.0Semi standard non polar33892256
(3-Aminopropyl)(n-butyl)phosphinic acid,2TMS,isomer #1CCCCP(=O)(CCCN[Si](C)(C)C)O[Si](C)(C)C1800.2Standard non polar33892256
(3-Aminopropyl)(n-butyl)phosphinic acid,2TMS,isomer #1CCCCP(=O)(CCCN[Si](C)(C)C)O[Si](C)(C)C1880.5Standard polar33892256
(3-Aminopropyl)(n-butyl)phosphinic acid,2TMS,isomer #2CCCCP(=O)(O)CCCN([Si](C)(C)C)[Si](C)(C)C1942.3Semi standard non polar33892256
(3-Aminopropyl)(n-butyl)phosphinic acid,2TMS,isomer #2CCCCP(=O)(O)CCCN([Si](C)(C)C)[Si](C)(C)C1841.6Standard non polar33892256
(3-Aminopropyl)(n-butyl)phosphinic acid,2TMS,isomer #2CCCCP(=O)(O)CCCN([Si](C)(C)C)[Si](C)(C)C2298.5Standard polar33892256
(3-Aminopropyl)(n-butyl)phosphinic acid,3TMS,isomer #1CCCCP(=O)(CCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1967.6Semi standard non polar33892256
(3-Aminopropyl)(n-butyl)phosphinic acid,3TMS,isomer #1CCCCP(=O)(CCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1962.5Standard non polar33892256
(3-Aminopropyl)(n-butyl)phosphinic acid,3TMS,isomer #1CCCCP(=O)(CCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1858.4Standard polar33892256
(3-Aminopropyl)(n-butyl)phosphinic acid,1TBDMS,isomer #1CCCCP(=O)(CCCN)O[Si](C)(C)C(C)(C)C1909.1Semi standard non polar33892256
(3-Aminopropyl)(n-butyl)phosphinic acid,1TBDMS,isomer #1CCCCP(=O)(CCCN)O[Si](C)(C)C(C)(C)C1745.1Standard non polar33892256
(3-Aminopropyl)(n-butyl)phosphinic acid,1TBDMS,isomer #1CCCCP(=O)(CCCN)O[Si](C)(C)C(C)(C)C2375.5Standard polar33892256
(3-Aminopropyl)(n-butyl)phosphinic acid,1TBDMS,isomer #2CCCCP(=O)(O)CCCN[Si](C)(C)C(C)(C)C2029.5Semi standard non polar33892256
(3-Aminopropyl)(n-butyl)phosphinic acid,1TBDMS,isomer #2CCCCP(=O)(O)CCCN[Si](C)(C)C(C)(C)C1841.7Standard non polar33892256
(3-Aminopropyl)(n-butyl)phosphinic acid,1TBDMS,isomer #2CCCCP(=O)(O)CCCN[Si](C)(C)C(C)(C)C2496.3Standard polar33892256
(3-Aminopropyl)(n-butyl)phosphinic acid,2TBDMS,isomer #1CCCCP(=O)(CCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2274.7Semi standard non polar33892256
(3-Aminopropyl)(n-butyl)phosphinic acid,2TBDMS,isomer #1CCCCP(=O)(CCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2186.0Standard non polar33892256
(3-Aminopropyl)(n-butyl)phosphinic acid,2TBDMS,isomer #1CCCCP(=O)(CCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2107.6Standard polar33892256
(3-Aminopropyl)(n-butyl)phosphinic acid,2TBDMS,isomer #2CCCCP(=O)(O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2353.4Semi standard non polar33892256
(3-Aminopropyl)(n-butyl)phosphinic acid,2TBDMS,isomer #2CCCCP(=O)(O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2249.6Standard non polar33892256
(3-Aminopropyl)(n-butyl)phosphinic acid,2TBDMS,isomer #2CCCCP(=O)(O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2450.3Standard polar33892256
(3-Aminopropyl)(n-butyl)phosphinic acid,3TBDMS,isomer #1CCCCP(=O)(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2615.9Semi standard non polar33892256
(3-Aminopropyl)(n-butyl)phosphinic acid,3TBDMS,isomer #1CCCCP(=O)(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2505.7Standard non polar33892256
(3-Aminopropyl)(n-butyl)phosphinic acid,3TBDMS,isomer #1CCCCP(=O)(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2165.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (3-Aminopropyl)(n-butyl)phosphinic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9400000000-9ddfc36dbb9429b7742b2017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (3-Aminopropyl)(n-butyl)phosphinic acid 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 - (3-Aminopropyl)(n-butyl)phosphinic acid 10V, Positive-QTOFsplash10-01q9-1900000000-5af96a3550efad5d6ca42017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Aminopropyl)(n-butyl)phosphinic acid 20V, Positive-QTOFsplash10-05fr-3900000000-d57f56177c04b4fc89632017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Aminopropyl)(n-butyl)phosphinic acid 40V, Positive-QTOFsplash10-0a4l-9100000000-a9f89092e71f3a3447a02017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Aminopropyl)(n-butyl)phosphinic acid 10V, Negative-QTOFsplash10-004i-0900000000-6df2aeb6c25d1f5ab08c2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Aminopropyl)(n-butyl)phosphinic acid 20V, Negative-QTOFsplash10-0fk9-2900000000-f89ec8a3357d08fcda362017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Aminopropyl)(n-butyl)phosphinic acid 40V, Negative-QTOFsplash10-0nmi-9300000000-fec1aca26c2616f8bc342017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Aminopropyl)(n-butyl)phosphinic acid 10V, Positive-QTOFsplash10-00ei-1900000000-cf5e6556c903480dbf4a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Aminopropyl)(n-butyl)phosphinic acid 20V, Positive-QTOFsplash10-00xu-4900000000-1dfc6260ee8752c2eb402021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Aminopropyl)(n-butyl)phosphinic acid 40V, Positive-QTOFsplash10-0006-9100000000-46de561d26e18112026d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Aminopropyl)(n-butyl)phosphinic acid 10V, Negative-QTOFsplash10-004i-0900000000-c341044a2b94ffbd57872021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Aminopropyl)(n-butyl)phosphinic acid 20V, Negative-QTOFsplash10-03di-9500000000-96aa1a5070484b13f67f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Aminopropyl)(n-butyl)phosphinic acid 40V, Negative-QTOFsplash10-0ik9-9700000000-9792586ab3380fcae7722021-10-12Wishart 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 IDDB05010
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound130021
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 ]