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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-28 19:30:24 UTC

Update Date

2021-09-26 22:48:54 UTC

HMDB ID

HMDB0242241

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(+)-2-Amino-7-phosphonoheptanoic acid

Description

(+)-2-Amino-7-phosphonoheptanoic acid, also known as ap-7 compound or D-AP7, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review a significant number of articles have been published on (+)-2-Amino-7-phosphonoheptanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (+)-2-amino-7-phosphonoheptanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (+)-2-Amino-7-phosphonoheptanoic 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

HMDB0247487
     RDKit          3D
Heptanoic acid, 2-amino-7-phosphono-, (2R)-
 30 29  0  0  0  0  0  0  0  0999 V2000
   -2.7745    0.1578    1.1795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840    0.5066   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618   -0.7033   -0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532   -1.2148   -0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854   -0.1587   -0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6483   -0.6179   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797    0.5817   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2445    0.2579    0.3223 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.1616    0.2571   -0.9022 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4204   -1.2365    1.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931    1.5094    1.3259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9275    0.8660   -0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990    1.1999   -1.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0482    0.8339    0.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3267   -0.7327    1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599   -0.0493    1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671    1.3393   -0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9943   -0.4476   -2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -1.4901   -0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265   -1.5560    0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598   -2.1087   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005    0.7242    0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200    0.0773   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097   -1.4776   -0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765   -0.9040    1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424    1.3959    0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459    0.8842   -1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.9125    0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542    2.3402    1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4465    1.6786    0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
 10 28  1  0
 11 29  1  0
 14 30  1  0
M  END


  Mrv1533004241521182D          

 14 13  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -1.8414    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -2.5559    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
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242241

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CCCCCP(O)(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H16NO5P/c8-6(7(9)10)4-2-1-3-5-14(11,12)13/h6H,1-5,8H2,(H,9,10)(H2,11,12,13)

> <INCHI_KEY>
MYDMWESTDPJANS-UHFFFAOYSA-N

> <FORMULA>
C7H16NO5P

> <MOLECULAR_WEIGHT>
225.181

> <EXACT_MASS>
225.076609617

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.245899243413305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-7-phosphonoheptanoic acid

> <ALOGPS_LOGP>
-1.90

> <JCHEM_LOGP>
-2.349928785076253

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.6030807728271093

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.706397500650306

> <JCHEM_PKA_STRONGEST_BASIC>
9.559043103005314

> <JCHEM_POLAR_SURFACE_AREA>
120.85

> <JCHEM_REFRACTIVITY>
49.7935

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
AP-7 (drug)

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247487
     RDKit          3D
Heptanoic acid, 2-amino-7-phosphono-, (2R)-
 30 29  0  0  0  0  0  0  0  0999 V2000
   -2.7745    0.1578    1.1795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840    0.5066   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618   -0.7033   -0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532   -1.2148   -0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854   -0.1587   -0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6483   -0.6179   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797    0.5817   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2445    0.2579    0.3223 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.1616    0.2571   -0.9022 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4204   -1.2365    1.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931    1.5094    1.3259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9275    0.8660   -0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990    1.1999   -1.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0482    0.8339    0.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3267   -0.7327    1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599   -0.0493    1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671    1.3393   -0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9943   -0.4476   -2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -1.4901   -0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265   -1.5560    0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598   -2.1087   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005    0.7242    0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200    0.0773   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097   -1.4776   -0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765   -0.9040    1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424    1.3959    0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459    0.8842   -1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.9125    0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542    2.3402    1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4465    1.6786    0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
 10 28  1  0
 11 29  1  0
 14 30  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.955  -2.667   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.288  -3.437   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       9.955  -1.127   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       8.621  -4.977   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.286  -3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.953  -2.667   0.000  0.00  0.00           C+0
HETATM   11  P   UNK     0       0.619  -3.437   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0      -0.715  -4.207   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.151  -2.104   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.389  -4.771   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    4                                                            
CONECT    9    1   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0247487
HETATM    1  N1  UNL     1      -2.774   0.158   1.180  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.584   0.507  -0.225  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.062  -0.703  -0.943  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.753  -1.215  -0.411  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.285  -0.159  -0.534  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.648  -0.618  -0.018  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.580   0.582  -0.221  1.00  0.00           C  
HETATM    8  P1  UNL     1       4.244   0.258   0.322  1.00  0.00           P  
HETATM    9  O1  UNL     1       5.162   0.257  -0.902  1.00  0.00           O  
HETATM   10  O2  UNL     1       4.420  -1.237   1.081  1.00  0.00           O  
HETATM   11  O3  UNL     1       4.793   1.509   1.326  1.00  0.00           O  
HETATM   12  C7  UNL     1      -3.927   0.866  -0.770  1.00  0.00           C  
HETATM   13  O4  UNL     1      -3.999   1.200  -1.965  1.00  0.00           O  
HETATM   14  O5  UNL     1      -5.048   0.834   0.006  1.00  0.00           O  
HETATM   15  H1  UNL     1      -3.327  -0.733   1.213  1.00  0.00           H  
HETATM   16  H2  UNL     1      -1.860  -0.049   1.640  1.00  0.00           H  
HETATM   17  H3  UNL     1      -1.867   1.339  -0.336  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.994  -0.448  -2.037  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.852  -1.490  -0.866  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.926  -1.556   0.630  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.460  -2.109  -0.989  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.000   0.724   0.081  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.420   0.077  -1.605  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.010  -1.478  -0.611  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.576  -0.904   1.036  1.00  0.00           H  
HETATM   26  H12 UNL     1       2.142   1.396   0.422  1.00  0.00           H  
HETATM   27  H13 UNL     1       2.546   0.884  -1.269  1.00  0.00           H  
HETATM   28  H14 UNL     1       3.800  -1.913   0.756  1.00  0.00           H  
HETATM   29  H15 UNL     1       4.254   2.340   1.170  1.00  0.00           H  
HETATM   30  H16 UNL     1      -5.446   1.679   0.401  1.00  0.00           H  
CONECT    1    2   15   16
CONECT    2    3   12   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8   26   27
CONECT    8    9    9   10   11
CONECT   10   28
CONECT   11   29
CONECT   12   13   13   14
CONECT   14   30
END

HMDB0247487
     RDKit          3D
Heptanoic acid, 2-amino-7-phosphono-, (2R)-
 30 29  0  0  0  0  0  0  0  0999 V2000
   -2.7745    0.1578    1.1795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840    0.5066   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618   -0.7033   -0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532   -1.2148   -0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854   -0.1587   -0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6483   -0.6179   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797    0.5817   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2445    0.2579    0.3223 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.1616    0.2571   -0.9022 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4204   -1.2365    1.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931    1.5094    1.3259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9275    0.8660   -0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990    1.1999   -1.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0482    0.8339    0.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3267   -0.7327    1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599   -0.0493    1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671    1.3393   -0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9943   -0.4476   -2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -1.4901   -0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265   -1.5560    0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598   -2.1087   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005    0.7242    0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200    0.0773   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097   -1.4776   -0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765   -0.9040    1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424    1.3959    0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459    0.8842   -1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.9125    0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542    2.3402    1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4465    1.6786    0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
 10 28  1  0
 11 29  1  0
 14 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(+)-2-Amino-7-phosphonoheptanoate	Generator
2-Amino-7-phosphonoheptanoate	HMDB
(+--)-2-Amino-7-phosphonoheptanoic acid	HMDB
2-Amino-7-phosphoheptanoic acid	HMDB
2-Amino-7-phosphonoheptanoic acid, (S)-isomer	HMDB
2-Amino-7-phosphonoheptanoic acid, (R)-isomer	HMDB
AP-7 compound	HMDB
AP-7	HMDB
2-Amino-7-phosphonoheptanoic acid, (+-)-isomer	HMDB
D-AP7	HMDB

Chemical Formula

C₇H₁₆NO₅P

Average Molecular Weight

225.181

Monoisotopic Molecular Weight

225.076609617

IUPAC Name

2-amino-7-phosphonoheptanoic acid

Traditional Name

AP-7 (drug)

CAS Registry Number

Not Available

SMILES

NC(CCCCCP(O)(O)=O)C(O)=O

InChI Identifier

InChI=1S/C7H16NO5P/c8-6(7(9)10)4-2-1-3-5-14(11,12)13/h6H,1-5,8H2,(H,9,10)(H2,11,12,13)

InChI Key

MYDMWESTDPJANS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Medium-chain fatty acid
Fatty acyl
Fatty acid
Organophosphonic acid
Organophosphonic acid derivative
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Primary amine
Organophosphorus compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.9	ALOGPS
logP	-2.3	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	1.71	ChemAxon
pKa (Strongest Basic)	9.56	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	120.85 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	49.79 m³·mol⁻¹	ChemAxon
Polarizability	21.25 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]+	141.599	30932474
DeepCCS	[M-H]-	137.767	30932474
DeepCCS	[M-2H]-	175.499	30932474
DeepCCS	[M+Na]+	151.164	30932474
AllCCS	[M+H]+	147.2	32859911
AllCCS	[M+H-H2O]+	143.7	32859911
AllCCS	[M+NH4]+	150.5	32859911
AllCCS	[M+Na]+	151.4	32859911
AllCCS	[M-H]-	143.6	32859911
AllCCS	[M+Na-2H]-	144.5	32859911
AllCCS	[M+HCOO]-	145.6	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(+)-2-Amino-7-phosphonoheptanoic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCCCCP(=O)(O)O	2076.4	Semi standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCCCCP(=O)(O)O	1950.4	Standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCCCCP(=O)(O)O	3626.4	Standard polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,1TMS,isomer #2	C[Si](C)(C)OP(=O)(O)CCCCCC(N)C(=O)O	2104.1	Semi standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,1TMS,isomer #2	C[Si](C)(C)OP(=O)(O)CCCCCC(N)C(=O)O	1966.9	Standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,1TMS,isomer #2	C[Si](C)(C)OP(=O)(O)CCCCCC(N)C(=O)O	3586.0	Standard polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,1TMS,isomer #3	C[Si](C)(C)NC(CCCCCP(=O)(O)O)C(=O)O	2191.5	Semi standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,1TMS,isomer #3	C[Si](C)(C)NC(CCCCCP(=O)(O)O)C(=O)O	1980.4	Standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,1TMS,isomer #3	C[Si](C)(C)NC(CCCCCP(=O)(O)O)C(=O)O	3594.0	Standard polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCCCCP(=O)(O)O[Si](C)(C)C	2092.0	Semi standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCCCCP(=O)(O)O[Si](C)(C)C	2073.0	Standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCCCCP(=O)(O)O[Si](C)(C)C	3070.0	Standard polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TMS,isomer #2	C[Si](C)(C)NC(CCCCCP(=O)(O)O)C(=O)O[Si](C)(C)C	2159.4	Semi standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TMS,isomer #2	C[Si](C)(C)NC(CCCCCP(=O)(O)O)C(=O)O[Si](C)(C)C	2089.4	Standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TMS,isomer #2	C[Si](C)(C)NC(CCCCCP(=O)(O)O)C(=O)O[Si](C)(C)C	3144.9	Standard polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TMS,isomer #3	C[Si](C)(C)OP(=O)(CCCCCC(N)C(=O)O)O[Si](C)(C)C	2103.8	Semi standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TMS,isomer #3	C[Si](C)(C)OP(=O)(CCCCCC(N)C(=O)O)O[Si](C)(C)C	2066.9	Standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TMS,isomer #3	C[Si](C)(C)OP(=O)(CCCCCC(N)C(=O)O)O[Si](C)(C)C	3088.3	Standard polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TMS,isomer #4	C[Si](C)(C)NC(CCCCCP(=O)(O)O[Si](C)(C)C)C(=O)O	2211.5	Semi standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TMS,isomer #4	C[Si](C)(C)NC(CCCCCP(=O)(O)O[Si](C)(C)C)C(=O)O	2113.0	Standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TMS,isomer #4	C[Si](C)(C)NC(CCCCCP(=O)(O)O[Si](C)(C)C)C(=O)O	2903.9	Standard polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TMS,isomer #5	C[Si](C)(C)N(C(CCCCCP(=O)(O)O)C(=O)O)[Si](C)(C)C	2324.7	Semi standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TMS,isomer #5	C[Si](C)(C)N(C(CCCCCP(=O)(O)O)C(=O)O)[Si](C)(C)C	2158.9	Standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TMS,isomer #5	C[Si](C)(C)N(C(CCCCCP(=O)(O)O)C(=O)O)[Si](C)(C)C	3283.5	Standard polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCCCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2117.8	Semi standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCCCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2146.0	Standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCCCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2739.4	Standard polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TMS,isomer #2	C[Si](C)(C)NC(CCCCCP(=O)(O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2188.0	Semi standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TMS,isomer #2	C[Si](C)(C)NC(CCCCCP(=O)(O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2176.3	Standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TMS,isomer #2	C[Si](C)(C)NC(CCCCCP(=O)(O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2609.6	Standard polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCCCCP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	2313.2	Semi standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCCCCP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	2222.4	Standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCCCCP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	2936.9	Standard polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TMS,isomer #4	C[Si](C)(C)NC(CCCCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	2230.2	Semi standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TMS,isomer #4	C[Si](C)(C)NC(CCCCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	2186.4	Standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TMS,isomer #4	C[Si](C)(C)NC(CCCCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	2493.8	Standard polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TMS,isomer #5	C[Si](C)(C)OP(=O)(O)CCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2328.9	Semi standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TMS,isomer #5	C[Si](C)(C)OP(=O)(O)CCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2224.1	Standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TMS,isomer #5	C[Si](C)(C)OP(=O)(O)CCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2740.9	Standard polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,4TMS,isomer #1	C[Si](C)(C)NC(CCCCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2212.1	Semi standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,4TMS,isomer #1	C[Si](C)(C)NC(CCCCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2244.7	Standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,4TMS,isomer #1	C[Si](C)(C)NC(CCCCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2293.0	Standard polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCCCP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2328.4	Semi standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCCCP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2286.3	Standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCCCP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2515.0	Standard polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,4TMS,isomer #3	C[Si](C)(C)OP(=O)(CCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2341.9	Semi standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,4TMS,isomer #3	C[Si](C)(C)OP(=O)(CCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2298.1	Standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,4TMS,isomer #3	C[Si](C)(C)OP(=O)(CCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2409.7	Standard polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2358.0	Semi standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2329.2	Standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2268.3	Standard polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCCP(=O)(O)O	2356.3	Semi standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCCP(=O)(O)O	2174.2	Standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCCP(=O)(O)O	3668.5	Standard polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)CCCCCC(N)C(=O)O	2340.1	Semi standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)CCCCCC(N)C(=O)O	2199.9	Standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)CCCCCC(N)C(=O)O	3600.9	Standard polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCCCCP(=O)(O)O)C(=O)O	2432.8	Semi standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCCCCP(=O)(O)O)C(=O)O	2229.6	Standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCCCCP(=O)(O)O)C(=O)O	3571.7	Standard polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCCP(=O)(O)O[Si](C)(C)C(C)(C)C	2562.5	Semi standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCCP(=O)(O)O[Si](C)(C)C(C)(C)C	2508.5	Standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCCP(=O)(O)O[Si](C)(C)C(C)(C)C	3167.4	Standard polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCCCCP(=O)(O)O)C(=O)O[Si](C)(C)C(C)(C)C	2639.8	Semi standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCCCCP(=O)(O)O)C(=O)O[Si](C)(C)C(C)(C)C	2546.0	Standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCCCCP(=O)(O)O)C(=O)O[Si](C)(C)C(C)(C)C	3208.6	Standard polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(CCCCCC(N)C(=O)O)O[Si](C)(C)C(C)(C)C	2597.9	Semi standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(CCCCCC(N)C(=O)O)O[Si](C)(C)C(C)(C)C	2505.2	Standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(CCCCCC(N)C(=O)O)O[Si](C)(C)C(C)(C)C	3140.8	Standard polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCCCCP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O	2674.3	Semi standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCCCCP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O	2536.4	Standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCCCCP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O	3019.8	Standard polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(CCCCCP(=O)(O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2751.3	Semi standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(CCCCCP(=O)(O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2595.3	Standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(CCCCCP(=O)(O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3282.4	Standard polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2790.7	Semi standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2691.2	Standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2894.1	Standard polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCCCCP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2841.0	Semi standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCCCCP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2775.5	Standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCCCCP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2842.0	Standard polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCCP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2962.4	Semi standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCCP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2845.7	Standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCCP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3062.9	Standard polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCCCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	2911.7	Semi standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCCCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	2744.0	Standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCCCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	2763.1	Standard polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O)CCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2962.0	Semi standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O)CCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2807.4	Standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O)CCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2924.8	Standard polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3045.2	Semi standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2908.6	Standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2679.5	Standard polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCCP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3178.8	Semi standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCCP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3007.5	Standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCCP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2804.7	Standard polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(CCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3200.2	Semi standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(CCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2951.4	Standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(CCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2732.9	Standard polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3399.1	Semi standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3110.5	Standard non polar	33892256
(+)-2-Amino-7-phosphonoheptanoic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2718.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-2-Amino-7-phosphonoheptanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-053u-9600000000-1900b458be441856bc1e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-2-Amino-7-phosphonoheptanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-2-Amino-7-phosphonoheptanoic 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 - (+)-2-Amino-7-phosphonoheptanoic acid 10V, Positive-QTOF	splash10-0059-1290000000-06291a3eb27216969c09	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-2-Amino-7-phosphonoheptanoic acid 20V, Positive-QTOF	splash10-001i-9200000000-e8c8626ade34ae637ef3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-2-Amino-7-phosphonoheptanoic acid 40V, Positive-QTOF	splash10-0a4i-9000000000-74b0fbd9742a1cd4a132	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-2-Amino-7-phosphonoheptanoic acid 10V, Negative-QTOF	splash10-00di-0090000000-b4670dda66220ec09221	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-2-Amino-7-phosphonoheptanoic acid 20V, Negative-QTOF	splash10-00di-2090000000-4778aeabd3f25e51db26	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-2-Amino-7-phosphonoheptanoic acid 40V, Negative-QTOF	splash10-004i-9000000000-ac60e1a81df3586638d2	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

3010

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3122

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 (+)-2-Amino-7-phosphonoheptanoic acid (HMDB0242241)

MOL for HMDB0242241 ((+)-2-Amino-7-phosphonoheptanoic acid)

3D MOL for HMDB0242241 ((+)-2-Amino-7-phosphonoheptanoic acid)

3D SDF for HMDB0242241 ((+)-2-Amino-7-phosphonoheptanoic acid)

3D-SDF for HMDB0242241 ((+)-2-Amino-7-phosphonoheptanoic acid)

PDB for HMDB0242241 ((+)-2-Amino-7-phosphonoheptanoic acid)

3D PDB for HMDB0242241 ((+)-2-Amino-7-phosphonoheptanoic acid)

SMILES for HMDB0242241 ((+)-2-Amino-7-phosphonoheptanoic acid)

INCHI for HMDB0242241 ((+)-2-Amino-7-phosphonoheptanoic acid)

Structure for HMDB0242241 ((+)-2-Amino-7-phosphonoheptanoic acid)

3D Structure for HMDB0242241 ((+)-2-Amino-7-phosphonoheptanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra