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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:45:44 UTC

Update Date

2021-09-26 23:00:57 UTC

HMDB ID

HMDB0249851

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Aminopropyl(diethoxymethyl)phosphinic acid

Description

Cgp 35348 belongs to the class of organic compounds known as organophosphorus compounds. These are organic compounds containing the phosphorus atom. Cgp 35348 is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-aminopropyl(diethoxymethyl)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(diethoxymethyl)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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0249851
     RDKit          3D
3-Aminopropyl(diethoxymethyl)phosphinic acid
 34 33  0  0  0  0  0  0  0  0999 V2000
   -3.9392   -2.0768    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0598   -1.0676   -0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103   -0.7759    0.3158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0983    0.1379   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052    1.1920    0.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277    2.4194    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483    2.4853   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759   -0.7524   -0.3674 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.6268   -1.6247    0.8527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513   -1.6499   -1.7986 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849    0.3671   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1362   -0.4879   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825    0.3655   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078   -0.5206   -0.0058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3120   -2.9712    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8316   -2.3444   -0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2368   -1.6029    1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7222   -0.2093   -0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7345   -1.6059   -1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337    0.4502   -1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948    2.7484   -0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773    3.1470    1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8792    1.9714   -1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0614    3.5664   -0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4036    2.0461    0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559   -2.6028   -1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770    1.1098    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505    0.8617   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377   -1.0281    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388   -1.2420   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4320    0.8752   -1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956    1.1060    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4072   -1.3097   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3160   -0.9768    0.9331 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
  4  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  4 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
M  END

  Mrv0541 05031420562D          

 14 13  0  0  0  0            999 V2000
    1.4905    0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769    2.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    1.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4100    1.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0371    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    1.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9820    1.7053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0381    0.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4344    1.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633    0.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066    1.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2362    0.9126    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  6  1  0  0  0  0
 12  3  1  0  0  0  0
 12  8  1  0  0  0  0
 13  4  1  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249851

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(OCC)P(O)(=O)CCCN

> <INCHI_IDENTIFIER>
InChI=1S/C8H20NO4P/c1-3-12-8(13-4-2)14(10,11)7-5-6-9/h8H,3-7,9H2,1-2H3,(H,10,11)

> <INCHI_KEY>
QIIVUOWTHWIXFO-UHFFFAOYSA-N

> <FORMULA>
C8H20NO4P

> <MOLECULAR_WEIGHT>
225.2225

> <EXACT_MASS>
225.112994645

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
23.253797541024944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
-1.292697088938458

> <ALOGPS_LOGS>
-0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.931410148586345

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6773652834211239

> <JCHEM_PKA_STRONGEST_BASIC>
10.207954444202668

> <JCHEM_POLAR_SURFACE_AREA>
81.78

> <JCHEM_REFRACTIVITY>
55.37370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249851
     RDKit          3D
3-Aminopropyl(diethoxymethyl)phosphinic acid
 34 33  0  0  0  0  0  0  0  0999 V2000
   -3.9392   -2.0768    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0598   -1.0676   -0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103   -0.7759    0.3158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0983    0.1379   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052    1.1920    0.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277    2.4194    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483    2.4853   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759   -0.7524   -0.3674 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.6268   -1.6247    0.8527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513   -1.6499   -1.7986 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849    0.3671   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1362   -0.4879   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825    0.3655   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078   -0.5206   -0.0058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3120   -2.9712    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8316   -2.3444   -0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2368   -1.6029    1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7222   -0.2093   -0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7345   -1.6059   -1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337    0.4502   -1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948    2.7484   -0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773    3.1470    1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8792    1.9714   -1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0614    3.5664   -0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4036    2.0461    0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559   -2.6028   -1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770    1.1098    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505    0.8617   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377   -1.0281    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388   -1.2420   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4320    0.8752   -1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956    1.1060    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4072   -1.3097   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3160   -0.9768    0.9331 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
  4  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  4 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
M  END

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1   12                                                       
CONECT    4    2   13                                                       
CONECT    5    6    7                                                       
CONECT    6    5    9                                                       
CONECT    7    5   14                                                       
CONECT    8   12   13   14                                                  
CONECT    9    6                                                            
CONECT   10   14                                                            
CONECT   11   14                                                            
CONECT   12    3    8                                                       
CONECT   13    4    8                                                       
CONECT   14    7    8   10   11                                             
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0249851
HETATM    1  C1  UNL     1      -3.939  -2.077   0.225  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.060  -1.068  -0.518  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.010  -0.776   0.316  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.098   0.138  -0.207  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.005   1.192   0.682  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.328   2.419   0.172  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.748   2.485  -0.343  1.00  0.00           C  
HETATM    8  P1  UNL     1       0.476  -0.752  -0.367  1.00  0.00           P  
HETATM    9  O3  UNL     1       0.627  -1.625   0.853  1.00  0.00           O  
HETATM   10  O4  UNL     1       0.451  -1.650  -1.799  1.00  0.00           O  
HETATM   11  C6  UNL     1       1.885   0.367  -0.441  1.00  0.00           C  
HETATM   12  C7  UNL     1       3.136  -0.488  -0.200  1.00  0.00           C  
HETATM   13  C8  UNL     1       4.382   0.366  -0.242  1.00  0.00           C  
HETATM   14  N1  UNL     1       5.508  -0.521  -0.006  1.00  0.00           N  
HETATM   15  H1  UNL     1      -3.312  -2.971   0.453  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.832  -2.344  -0.348  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.237  -1.603   1.178  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.722  -0.209  -0.751  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.734  -1.606  -1.454  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.434   0.450  -1.229  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.595   2.748  -0.598  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.277   3.147   1.022  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.879   1.971  -1.314  1.00  0.00           H  
HETATM   24  H10 UNL     1      -3.061   3.566  -0.410  1.00  0.00           H  
HETATM   25  H11 UNL     1      -3.404   2.046   0.435  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.556  -2.603  -1.537  1.00  0.00           H  
HETATM   27  H13 UNL     1       1.877   1.110   0.382  1.00  0.00           H  
HETATM   28  H14 UNL     1       1.951   0.862  -1.432  1.00  0.00           H  
HETATM   29  H15 UNL     1       3.038  -1.028   0.754  1.00  0.00           H  
HETATM   30  H16 UNL     1       3.239  -1.242  -1.006  1.00  0.00           H  
HETATM   31  H17 UNL     1       4.432   0.875  -1.202  1.00  0.00           H  
HETATM   32  H18 UNL     1       4.396   1.106   0.602  1.00  0.00           H  
HETATM   33  H19 UNL     1       5.407  -1.310  -0.704  1.00  0.00           H  
HETATM   34  H20 UNL     1       5.316  -0.977   0.933  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4
CONECT    4    5    8   20
CONECT    5    6
CONECT    6    7   21   22
CONECT    7   23   24   25
CONECT    8    9    9   10   11
CONECT   10   26
CONECT   11   12   27   28
CONECT   12   13   29   30
CONECT   13   14   31   32
CONECT   14   33   34
END

HMDB0249851
     RDKit          3D
3-Aminopropyl(diethoxymethyl)phosphinic acid
 34 33  0  0  0  0  0  0  0  0999 V2000
   -3.9392   -2.0768    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0598   -1.0676   -0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103   -0.7759    0.3158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0983    0.1379   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052    1.1920    0.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277    2.4194    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483    2.4853   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759   -0.7524   -0.3674 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.6268   -1.6247    0.8527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513   -1.6499   -1.7986 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849    0.3671   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1362   -0.4879   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825    0.3655   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078   -0.5206   -0.0058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3120   -2.9712    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8316   -2.3444   -0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2368   -1.6029    1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7222   -0.2093   -0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7345   -1.6059   -1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337    0.4502   -1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948    2.7484   -0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773    3.1470    1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8792    1.9714   -1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0614    3.5664   -0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4036    2.0461    0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559   -2.6028   -1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770    1.1098    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505    0.8617   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377   -1.0281    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388   -1.2420   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4320    0.8752   -1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956    1.1060    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4072   -1.3097   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3160   -0.9768    0.9331 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
  4  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  4 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
p-(3-Aminopropyl)-p-diethoxymethylphosphinic acid	MeSH

Chemical Formula

C₈H₂₀NO₄P

Average Molecular Weight

225.2225

Monoisotopic Molecular Weight

225.112994645

IUPAC Name

(3-aminopropyl)(diethoxymethyl)phosphinic acid

Traditional Name

3-aminopropyl(diethoxymethyl)phosphinic acid

CAS Registry Number

Not Available

SMILES

CCOC(OCC)P(O)(=O)CCCN

InChI Identifier

InChI=1S/C8H20NO4P/c1-3-12-8(13-4-2)14(10,11)7-5-6-9/h8H,3-7,9H2,1-2H3,(H,10,11)

InChI Key

QIIVUOWTHWIXFO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organophosphorus compounds. These are organic compounds containing the phosphorus atom.

Kingdom

Organic compounds

Super Class

Organophosphorus compounds

Class

Not Available

Sub Class

Not Available

Direct Parent

Organophosphorus compounds

Alternative Parents

Substituents

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)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.43	ALOGPS
logP	-1.3	ChemAxon
logS	-0.76	ALOGPS
pKa (Strongest Acidic)	0.68	ChemAxon
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	81.78 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	55.37 m³·mol⁻¹	ChemAxon
Polarizability	23.25 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	141.528	30932474
DeepCCS	[M-H]-	138.97	30932474
DeepCCS	[M-2H]-	174.895	30932474
DeepCCS	[M+Na]+	150.205	30932474
AllCCS	[M+H]+	151.8	32859911
AllCCS	[M+H-H2O]+	148.4	32859911
AllCCS	[M+NH4]+	154.9	32859911
AllCCS	[M+Na]+	155.8	32859911
AllCCS	[M-H]-	149.0	32859911
AllCCS	[M+Na-2H]-	150.5	32859911
AllCCS	[M+HCOO]-	152.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Aminopropyl(diethoxymethyl)phosphinic acid	CCOC(OCC)P(O)(=O)CCCN	2361.0	Standard polar	33892256
3-Aminopropyl(diethoxymethyl)phosphinic acid	CCOC(OCC)P(O)(=O)CCCN	1605.0	Standard non polar	33892256
3-Aminopropyl(diethoxymethyl)phosphinic acid	CCOC(OCC)P(O)(=O)CCCN	1638.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Aminopropyl(diethoxymethyl)phosphinic acid,1TMS,isomer #1	CCOC(OCC)P(=O)(CCCN)O[Si](C)(C)C	1731.2	Semi standard non polar	33892256
3-Aminopropyl(diethoxymethyl)phosphinic acid,1TMS,isomer #1	CCOC(OCC)P(=O)(CCCN)O[Si](C)(C)C	1686.8	Standard non polar	33892256
3-Aminopropyl(diethoxymethyl)phosphinic acid,1TMS,isomer #1	CCOC(OCC)P(=O)(CCCN)O[Si](C)(C)C	2587.2	Standard polar	33892256
3-Aminopropyl(diethoxymethyl)phosphinic acid,1TMS,isomer #2	CCOC(OCC)P(=O)(O)CCCN[Si](C)(C)C	1865.8	Semi standard non polar	33892256
3-Aminopropyl(diethoxymethyl)phosphinic acid,1TMS,isomer #2	CCOC(OCC)P(=O)(O)CCCN[Si](C)(C)C	1793.4	Standard non polar	33892256
3-Aminopropyl(diethoxymethyl)phosphinic acid,1TMS,isomer #2	CCOC(OCC)P(=O)(O)CCCN[Si](C)(C)C	2642.4	Standard polar	33892256
3-Aminopropyl(diethoxymethyl)phosphinic acid,2TMS,isomer #1	CCOC(OCC)P(=O)(CCCN[Si](C)(C)C)O[Si](C)(C)C	1881.0	Semi standard non polar	33892256
3-Aminopropyl(diethoxymethyl)phosphinic acid,2TMS,isomer #1	CCOC(OCC)P(=O)(CCCN[Si](C)(C)C)O[Si](C)(C)C	1883.2	Standard non polar	33892256
3-Aminopropyl(diethoxymethyl)phosphinic acid,2TMS,isomer #1	CCOC(OCC)P(=O)(CCCN[Si](C)(C)C)O[Si](C)(C)C	2121.1	Standard polar	33892256
3-Aminopropyl(diethoxymethyl)phosphinic acid,2TMS,isomer #2	CCOC(OCC)P(=O)(O)CCCN([Si](C)(C)C)[Si](C)(C)C	2016.2	Semi standard non polar	33892256
3-Aminopropyl(diethoxymethyl)phosphinic acid,2TMS,isomer #2	CCOC(OCC)P(=O)(O)CCCN([Si](C)(C)C)[Si](C)(C)C	1910.3	Standard non polar	33892256
3-Aminopropyl(diethoxymethyl)phosphinic acid,2TMS,isomer #2	CCOC(OCC)P(=O)(O)CCCN([Si](C)(C)C)[Si](C)(C)C	2507.4	Standard polar	33892256
3-Aminopropyl(diethoxymethyl)phosphinic acid,3TMS,isomer #1	CCOC(OCC)P(=O)(CCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2035.4	Semi standard non polar	33892256
3-Aminopropyl(diethoxymethyl)phosphinic acid,3TMS,isomer #1	CCOC(OCC)P(=O)(CCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	1973.7	Standard non polar	33892256
3-Aminopropyl(diethoxymethyl)phosphinic acid,3TMS,isomer #1	CCOC(OCC)P(=O)(CCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2089.1	Standard polar	33892256
3-Aminopropyl(diethoxymethyl)phosphinic acid,1TBDMS,isomer #1	CCOC(OCC)P(=O)(CCCN)O[Si](C)(C)C(C)(C)C	1956.0	Semi standard non polar	33892256
3-Aminopropyl(diethoxymethyl)phosphinic acid,1TBDMS,isomer #1	CCOC(OCC)P(=O)(CCCN)O[Si](C)(C)C(C)(C)C	1838.2	Standard non polar	33892256
3-Aminopropyl(diethoxymethyl)phosphinic acid,1TBDMS,isomer #1	CCOC(OCC)P(=O)(CCCN)O[Si](C)(C)C(C)(C)C	2672.6	Standard polar	33892256
3-Aminopropyl(diethoxymethyl)phosphinic acid,1TBDMS,isomer #2	CCOC(OCC)P(=O)(O)CCCN[Si](C)(C)C(C)(C)C	2095.7	Semi standard non polar	33892256
3-Aminopropyl(diethoxymethyl)phosphinic acid,1TBDMS,isomer #2	CCOC(OCC)P(=O)(O)CCCN[Si](C)(C)C(C)(C)C	1939.6	Standard non polar	33892256
3-Aminopropyl(diethoxymethyl)phosphinic acid,1TBDMS,isomer #2	CCOC(OCC)P(=O)(O)CCCN[Si](C)(C)C(C)(C)C	2714.6	Standard polar	33892256
3-Aminopropyl(diethoxymethyl)phosphinic acid,2TBDMS,isomer #1	CCOC(OCC)P(=O)(CCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2319.0	Semi standard non polar	33892256
3-Aminopropyl(diethoxymethyl)phosphinic acid,2TBDMS,isomer #1	CCOC(OCC)P(=O)(CCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2198.0	Standard non polar	33892256
3-Aminopropyl(diethoxymethyl)phosphinic acid,2TBDMS,isomer #1	CCOC(OCC)P(=O)(CCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2346.0	Standard polar	33892256
3-Aminopropyl(diethoxymethyl)phosphinic acid,2TBDMS,isomer #2	CCOC(OCC)P(=O)(O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2451.0	Semi standard non polar	33892256
3-Aminopropyl(diethoxymethyl)phosphinic acid,2TBDMS,isomer #2	CCOC(OCC)P(=O)(O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2243.8	Standard non polar	33892256
3-Aminopropyl(diethoxymethyl)phosphinic acid,2TBDMS,isomer #2	CCOC(OCC)P(=O)(O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2649.5	Standard polar	33892256
3-Aminopropyl(diethoxymethyl)phosphinic acid,3TBDMS,isomer #1	CCOC(OCC)P(=O)(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2685.3	Semi standard non polar	33892256
3-Aminopropyl(diethoxymethyl)phosphinic acid,3TBDMS,isomer #1	CCOC(OCC)P(=O)(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2458.7	Standard non polar	33892256
3-Aminopropyl(diethoxymethyl)phosphinic acid,3TBDMS,isomer #1	CCOC(OCC)P(=O)(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2382.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Aminopropyl(diethoxymethyl)phosphinic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00e9-9600000000-96d30dc252f866f2b0a0	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Aminopropyl(diethoxymethyl)phosphinic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Aminopropyl(diethoxymethyl)phosphinic acid 10V, Positive-QTOF	splash10-004i-0390000000-8eb55122863c5cdbcad9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Aminopropyl(diethoxymethyl)phosphinic acid 20V, Positive-QTOF	splash10-00fu-4920000000-f28cf1bad9ca071757a0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Aminopropyl(diethoxymethyl)phosphinic acid 40V, Positive-QTOF	splash10-0a4i-9100000000-221191caf0a4da710070	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Aminopropyl(diethoxymethyl)phosphinic acid 10V, Negative-QTOF	splash10-00di-1790000000-1d0869faeacc8273abbb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Aminopropyl(diethoxymethyl)phosphinic acid 20V, Negative-QTOF	splash10-0229-6910000000-564946b804ea0b7939d6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Aminopropyl(diethoxymethyl)phosphinic acid 40V, Negative-QTOF	splash10-03di-9400000000-f95bca6f9202d849be5f	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

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

Not Available

METLIN ID

Not Available

PubChem Compound

107699

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 3-Aminopropyl(diethoxymethyl)phosphinic acid (HMDB0249851)

MOL for HMDB0249851 (3-Aminopropyl(diethoxymethyl)phosphinic acid)

3D MOL for HMDB0249851 (3-Aminopropyl(diethoxymethyl)phosphinic acid)

3D SDF for HMDB0249851 (3-Aminopropyl(diethoxymethyl)phosphinic acid)

3D-SDF for HMDB0249851 (3-Aminopropyl(diethoxymethyl)phosphinic acid)

PDB for HMDB0249851 (3-Aminopropyl(diethoxymethyl)phosphinic acid)

3D PDB for HMDB0249851 (3-Aminopropyl(diethoxymethyl)phosphinic acid)

SMILES for HMDB0249851 (3-Aminopropyl(diethoxymethyl)phosphinic acid)

INCHI for HMDB0249851 (3-Aminopropyl(diethoxymethyl)phosphinic acid)

Structure for HMDB0249851 (3-Aminopropyl(diethoxymethyl)phosphinic acid)

3D Structure for HMDB0249851 (3-Aminopropyl(diethoxymethyl)phosphinic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra