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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:25:29 UTC

Update Date

2021-09-26 23:08:05 UTC

HMDB ID

HMDB0254231

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid

Description

Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid 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 very few articles have been published on Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic 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

HMDB0254231
     RDKit          3D
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid
 38 39  0  0  0  0  0  0  0  0999 V2000
   -4.8016    1.3792   -1.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2041    1.3903   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3637    2.5061    0.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3521    0.2852    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974    0.8412    0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335    0.4056   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565    0.9740    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799    0.3232   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638    0.7977    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3195    0.1130   -0.1620 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.1361   -0.2980    1.0425 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1066   -1.1951   -1.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206    1.2805   -0.9940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   -1.1863   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268   -1.6451    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8907   -1.0930   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343   -1.7153   -0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683   -0.8068   -0.6254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6191    3.1187    0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7816   -0.1212    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799    1.9303    0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6342    0.4560    1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997    0.8304   -1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3761    0.8063    1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4108    2.0527   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738    0.6524   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    1.9206    0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992    0.5670    1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5481   -1.9688   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6128    1.9319   -0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630   -1.5952   -1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3778   -1.5920    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313   -2.7587    0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404   -1.3860    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160   -1.4006   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365   -1.7458    0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3596   -2.7150   -0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558   -1.3394   -0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
  8 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  4  1  0
 16  6  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
M  END

  Mrv1652309112115252D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254231

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1CC2CC(CP(O)(O)=O)CCC2CN1

> <INCHI_IDENTIFIER>
InChI=1S/C11H20NO5P/c13-11(14)10-4-9-3-7(6-18(15,16)17)1-2-8(9)5-12-10/h7-10,12H,1-6H2,(H,13,14)(H2,15,16,17)

> <INCHI_KEY>
STIRHCNEGQQBOY-UHFFFAOYSA-N

> <FORMULA>
C11H20NO5P

> <MOLECULAR_WEIGHT>
277.257

> <EXACT_MASS>
277.107909746

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.082833747556492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(phosphonomethyl)-decahydroisoquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-2.161517347975874

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.2531499656895684

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5508306876997509

> <JCHEM_PKA_STRONGEST_BASIC>
10.55164505870699

> <JCHEM_POLAR_SURFACE_AREA>
106.86

> <JCHEM_REFRACTIVITY>
64.5261

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(phosphonomethyl)-decahydroisoquinoline-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254231
     RDKit          3D
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid
 38 39  0  0  0  0  0  0  0  0999 V2000
   -4.8016    1.3792   -1.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2041    1.3903   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3637    2.5061    0.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3521    0.2852    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974    0.8412    0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335    0.4056   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565    0.9740    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799    0.3232   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638    0.7977    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3195    0.1130   -0.1620 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.1361   -0.2980    1.0425 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1066   -1.1951   -1.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206    1.2805   -0.9940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   -1.1863   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268   -1.6451    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8907   -1.0930   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343   -1.7153   -0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683   -0.8068   -0.6254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6191    3.1187    0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7816   -0.1212    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799    1.9303    0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6342    0.4560    1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997    0.8304   -1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3761    0.8063    1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4108    2.0527   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738    0.6524   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    1.9206    0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992    0.5670    1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5481   -1.9688   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6128    1.9319   -0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630   -1.5952   -1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3778   -1.5920    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313   -2.7587    0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404   -1.3860    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160   -1.4006   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365   -1.7458    0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3596   -2.7150   -0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558   -1.3394   -0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
  8 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  4  1  0
 16  6  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       6.668  -0.770   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  P   UNK     0      -1.334  -2.310   0.000  0.00  0.00           P+0
HETATM   13  O   UNK     0      -2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.104  -3.644   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.564  -0.976   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9    1   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16    6   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0254231
HETATM    1  O1  UNL     1      -4.802   1.379  -1.281  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.204   1.390  -0.177  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.364   2.506   0.629  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.352   0.285   0.295  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.997   0.841   0.642  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.933   0.406  -0.361  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.356   0.974   0.172  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.580   0.323  -0.415  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.764   0.798   0.405  1.00  0.00           C  
HETATM   10  P1  UNL     1       4.319   0.113  -0.162  1.00  0.00           P  
HETATM   11  O3  UNL     1       5.136  -0.298   1.043  1.00  0.00           O  
HETATM   12  O4  UNL     1       4.107  -1.195  -1.223  1.00  0.00           O  
HETATM   13  O5  UNL     1       5.221   1.280  -0.994  1.00  0.00           O  
HETATM   14  C8  UNL     1       1.536  -1.186  -0.292  1.00  0.00           C  
HETATM   15  C9  UNL     1       0.227  -1.645   0.330  1.00  0.00           C  
HETATM   16  C10 UNL     1      -0.891  -1.093  -0.507  1.00  0.00           C  
HETATM   17  C11 UNL     1      -2.234  -1.715  -0.121  1.00  0.00           C  
HETATM   18  N1  UNL     1      -3.268  -0.807  -0.625  1.00  0.00           N  
HETATM   19  H1  UNL     1      -3.619   3.119   0.916  1.00  0.00           H  
HETATM   20  H2  UNL     1      -3.782  -0.121   1.249  1.00  0.00           H  
HETATM   21  H3  UNL     1      -1.980   1.930   0.666  1.00  0.00           H  
HETATM   22  H4  UNL     1      -1.634   0.456   1.635  1.00  0.00           H  
HETATM   23  H5  UNL     1      -1.200   0.830  -1.345  1.00  0.00           H  
HETATM   24  H6  UNL     1       0.376   0.806   1.269  1.00  0.00           H  
HETATM   25  H7  UNL     1       0.411   2.053  -0.072  1.00  0.00           H  
HETATM   26  H8  UNL     1       1.774   0.652  -1.461  1.00  0.00           H  
HETATM   27  H9  UNL     1       2.849   1.921   0.354  1.00  0.00           H  
HETATM   28  H10 UNL     1       2.599   0.567   1.471  1.00  0.00           H  
HETATM   29  H11 UNL     1       4.548  -1.969  -0.824  1.00  0.00           H  
HETATM   30  H12 UNL     1       5.613   1.932  -0.360  1.00  0.00           H  
HETATM   31  H13 UNL     1       1.563  -1.595  -1.320  1.00  0.00           H  
HETATM   32  H14 UNL     1       2.378  -1.592   0.300  1.00  0.00           H  
HETATM   33  H15 UNL     1       0.231  -2.759   0.262  1.00  0.00           H  
HETATM   34  H16 UNL     1       0.140  -1.386   1.384  1.00  0.00           H  
HETATM   35  H17 UNL     1      -0.716  -1.401  -1.560  1.00  0.00           H  
HETATM   36  H18 UNL     1      -2.237  -1.746   0.988  1.00  0.00           H  
HETATM   37  H19 UNL     1      -2.360  -2.715  -0.547  1.00  0.00           H  
HETATM   38  H20 UNL     1      -4.156  -1.339  -0.646  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   19
CONECT    4    5   18   20
CONECT    5    6   21   22
CONECT    6    7   16   23
CONECT    7    8   24   25
CONECT    8    9   14   26
CONECT    9   10   27   28
CONECT   10   11   11   12   13
CONECT   12   29
CONECT   13   30
CONECT   14   15   31   32
CONECT   15   16   33   34
CONECT   16   17   35
CONECT   17   18   36   37
CONECT   18   38
END

HMDB0254231
     RDKit          3D
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid
 38 39  0  0  0  0  0  0  0  0999 V2000
   -4.8016    1.3792   -1.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2041    1.3903   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3637    2.5061    0.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3521    0.2852    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974    0.8412    0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335    0.4056   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565    0.9740    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799    0.3232   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638    0.7977    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3195    0.1130   -0.1620 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.1361   -0.2980    1.0425 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1066   -1.1951   -1.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206    1.2805   -0.9940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   -1.1863   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268   -1.6451    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8907   -1.0930   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343   -1.7153   -0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683   -0.8068   -0.6254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6191    3.1187    0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7816   -0.1212    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799    1.9303    0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6342    0.4560    1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997    0.8304   -1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3761    0.8063    1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4108    2.0527   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738    0.6524   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    1.9206    0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992    0.5670    1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5481   -1.9688   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6128    1.9319   -0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630   -1.5952   -1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3778   -1.5920    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313   -2.7587    0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404   -1.3860    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160   -1.4006   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365   -1.7458    0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3596   -2.7150   -0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558   -1.3394   -0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
  8 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  4  1  0
 16  6  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylate	Generator

Chemical Formula

C₁₁H₂₀NO₅P

Average Molecular Weight

277.257

Monoisotopic Molecular Weight

277.107909746

IUPAC Name

6-(phosphonomethyl)-decahydroisoquinoline-3-carboxylic acid

Traditional Name

6-(phosphonomethyl)-decahydroisoquinoline-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1CC2CC(CP(O)(O)=O)CCC2CN1

InChI Identifier

InChI=1S/C11H20NO5P/c13-11(14)10-4-9-3-7(6-18(15,16)17)1-2-8(9)5-12-10/h7-10,12H,1-6H2,(H,13,14)(H2,15,16,17)

InChI Key

STIRHCNEGQQBOY-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
Piperidinecarboxylic acid
Piperidine
Organophosphonic acid
Organophosphonic acid derivative
Amino acid
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Azacycle
Secondary amine
Organoheterocyclic compound
Organonitrogen compound
Organic oxide
Organic oxygen compound
Amine
Organooxygen compound
Organophosphorus compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	-0.7	ALOGPS
logP	-2.2	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	1.55	ChemAxon
pKa (Strongest Basic)	10.55	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	106.86 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	64.53 m³·mol⁻¹	ChemAxon
Polarizability	27.08 Å³	ChemAxon
Number of Rings	2	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]+	153.139	30932474
DeepCCS	[M-H]-	150.747	30932474
DeepCCS	[M-2H]-	183.97	30932474
DeepCCS	[M+Na]+	159.198	30932474
AllCCS	[M+H]+	161.6	32859911
AllCCS	[M+H-H2O]+	158.2	32859911
AllCCS	[M+NH4]+	164.7	32859911
AllCCS	[M+Na]+	165.6	32859911
AllCCS	[M-H]-	161.7	32859911
AllCCS	[M+Na-2H]-	161.9	32859911
AllCCS	[M+HCOO]-	162.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid	OC(=O)C1CC2CC(CP(O)(O)=O)CCC2CN1	3081.2	Standard polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid	OC(=O)C1CC2CC(CP(O)(O)=O)CCC2CN1	2124.0	Standard non polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid	OC(=O)C1CC2CC(CP(O)(O)=O)CCC2CN1	2517.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC2CC(CP(=O)(O)O[Si](C)(C)C)CCC2CN1	2581.5	Semi standard non polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC2CC(CP(=O)(O)O[Si](C)(C)C)CCC2CN1	2406.6	Standard non polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC2CC(CP(=O)(O)O[Si](C)(C)C)CCC2CN1	3400.0	Standard polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1CC2CC(CP(=O)(O)O)CCC2CN1[Si](C)(C)C	2543.9	Semi standard non polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1CC2CC(CP(=O)(O)O)CCC2CN1[Si](C)(C)C	2385.8	Standard non polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1CC2CC(CP(=O)(O)O)CCC2CN1[Si](C)(C)C	3540.0	Standard polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,2TMS,isomer #3	C[Si](C)(C)OP(=O)(CC1CCC2CNC(C(=O)O)CC2C1)O[Si](C)(C)C	2624.9	Semi standard non polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,2TMS,isomer #3	C[Si](C)(C)OP(=O)(CC1CCC2CNC(C(=O)O)CC2C1)O[Si](C)(C)C	2456.5	Standard non polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,2TMS,isomer #3	C[Si](C)(C)OP(=O)(CC1CCC2CNC(C(=O)O)CC2C1)O[Si](C)(C)C	3302.3	Standard polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)CC1CCC2CN([Si](C)(C)C)C(C(=O)O)CC2C1	2558.5	Semi standard non polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)CC1CCC2CN([Si](C)(C)C)C(C(=O)O)CC2C1	2440.3	Standard non polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)CC1CCC2CN([Si](C)(C)C)C(C(=O)O)CC2C1	3372.8	Standard polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC2CC(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CCC2CN1	2592.2	Semi standard non polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC2CC(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CCC2CN1	2551.4	Standard non polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC2CC(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CCC2CN1	3009.9	Standard polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1CC2CC(CP(=O)(O)O[Si](C)(C)C)CCC2CN1[Si](C)(C)C	2556.0	Semi standard non polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1CC2CC(CP(=O)(O)O[Si](C)(C)C)CCC2CN1[Si](C)(C)C	2474.2	Standard non polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1CC2CC(CP(=O)(O)O[Si](C)(C)C)CCC2CN1[Si](C)(C)C	3135.2	Standard polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,3TMS,isomer #3	C[Si](C)(C)OP(=O)(CC1CCC2CN([Si](C)(C)C)C(C(=O)O)CC2C1)O[Si](C)(C)C	2574.2	Semi standard non polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,3TMS,isomer #3	C[Si](C)(C)OP(=O)(CC1CCC2CN([Si](C)(C)C)C(C(=O)O)CC2C1)O[Si](C)(C)C	2521.1	Standard non polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,3TMS,isomer #3	C[Si](C)(C)OP(=O)(CC1CCC2CN([Si](C)(C)C)C(C(=O)O)CC2C1)O[Si](C)(C)C	3033.4	Standard polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC2CC(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CCC2CN1[Si](C)(C)C	2567.5	Semi standard non polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC2CC(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CCC2CN1[Si](C)(C)C	2551.3	Standard non polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC2CC(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CCC2CN1[Si](C)(C)C	2857.6	Standard polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC2CC(CP(=O)(O)O[Si](C)(C)C(C)(C)C)CCC2CN1	3040.4	Semi standard non polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC2CC(CP(=O)(O)O[Si](C)(C)C(C)(C)C)CCC2CN1	2873.5	Standard non polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC2CC(CP(=O)(O)O[Si](C)(C)C(C)(C)C)CCC2CN1	3579.9	Standard polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CC2CC(CP(=O)(O)O)CCC2CN1[Si](C)(C)C(C)(C)C	3027.6	Semi standard non polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CC2CC(CP(=O)(O)O)CCC2CN1[Si](C)(C)C(C)(C)C	2855.4	Standard non polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CC2CC(CP(=O)(O)O)CCC2CN1[Si](C)(C)C(C)(C)C	3732.7	Standard polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(CC1CCC2CNC(C(=O)O)CC2C1)O[Si](C)(C)C(C)(C)C	3107.6	Semi standard non polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(CC1CCC2CNC(C(=O)O)CC2C1)O[Si](C)(C)C(C)(C)C	2898.9	Standard non polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(CC1CCC2CNC(C(=O)O)CC2C1)O[Si](C)(C)C(C)(C)C	3501.0	Standard polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)CC1CCC2CN([Si](C)(C)C(C)(C)C)C(C(=O)O)CC2C1	3041.8	Semi standard non polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)CC1CCC2CN([Si](C)(C)C(C)(C)C)C(C(=O)O)CC2C1	2891.9	Standard non polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)CC1CCC2CN([Si](C)(C)C(C)(C)C)C(C(=O)O)CC2C1	3605.6	Standard polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC2CC(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC2CN1	3225.4	Semi standard non polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC2CC(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC2CN1	3184.4	Standard non polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC2CC(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC2CN1	3290.0	Standard polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CC2CC(CP(=O)(O)O[Si](C)(C)C(C)(C)C)CCC2CN1[Si](C)(C)C(C)(C)C	3214.9	Semi standard non polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CC2CC(CP(=O)(O)O[Si](C)(C)C(C)(C)C)CCC2CN1[Si](C)(C)C(C)(C)C	3123.2	Standard non polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CC2CC(CP(=O)(O)O[Si](C)(C)C(C)(C)C)CCC2CN1[Si](C)(C)C(C)(C)C	3388.8	Standard polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(CC1CCC2CN([Si](C)(C)C(C)(C)C)C(C(=O)O)CC2C1)O[Si](C)(C)C(C)(C)C	3251.6	Semi standard non polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(CC1CCC2CN([Si](C)(C)C(C)(C)C)C(C(=O)O)CC2C1)O[Si](C)(C)C(C)(C)C	3159.5	Standard non polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(CC1CCC2CN([Si](C)(C)C(C)(C)C)C(C(=O)O)CC2C1)O[Si](C)(C)C(C)(C)C	3326.1	Standard polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC2CC(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC2CN1[Si](C)(C)C(C)(C)C	3396.5	Semi standard non polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC2CC(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC2CN1[Si](C)(C)C(C)(C)C	3321.9	Standard non polar	33892256
Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC2CC(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC2CN1[Si](C)(C)C(C)(C)C	3191.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0016-1940000000-8b951f99ab27623f6401	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid 10V, Positive-QTOF	splash10-004i-0490000000-ddf8c70172184f88666d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid 20V, Positive-QTOF	splash10-001i-0690000000-3905a7730f245ac1f7a4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid 40V, Positive-QTOF	splash10-053j-9810000000-7f8b734abffe669ce2f1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid 10V, Negative-QTOF	splash10-004i-0090000000-5ec21a701bfcde7194cf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid 20V, Negative-QTOF	splash10-004i-2090000000-78dccc329625a7eb6273	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid 40V, Negative-QTOF	splash10-03di-8090000000-8fd1cfc4ac427ecd784c	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2887048

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3653450

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 Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid (HMDB0254231)

MOL for HMDB0254231 (Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid)

3D MOL for HMDB0254231 (Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid)

3D SDF for HMDB0254231 (Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid)

3D-SDF for HMDB0254231 (Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid)

PDB for HMDB0254231 (Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid)

3D PDB for HMDB0254231 (Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid)

SMILES for HMDB0254231 (Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid)

INCHI for HMDB0254231 (Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid)

Structure for HMDB0254231 (Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid)

3D Structure for HMDB0254231 (Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra