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Showing metabocard for Sparfosic acid (HMDB0258406)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 19:54:53 UTC
Update Date2021-09-26 23:15:16 UTC
HMDB IDHMDB0258406
Secondary Accession NumbersNone
Metabolite Identification
Common NameSparfosic acid
Description2-[(1-hydroxy-2-phosphonoethylidene)amino]butanedioic acid belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 2-[(1-hydroxy-2-phosphonoethylidene)amino]butanedioic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sparfosic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sparfosic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0258406 (Sparfosic acid)


  Mrv1533004241521542D          

 16 15  0  0  0  0            999 V2000
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    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  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
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3D MOL for HMDB0258406 (Sparfosic acid)

HMDB0258406
     RDKit          3D
Sparfosic acid
 26 25  0  0  0  0  0  0  0  0999 V2000
   -4.0278   -0.9570   -0.9650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466    0.1804   -0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3798    1.2353   -1.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2279    0.5681   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515   -0.5531    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0917    0.0672    0.5235 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1315   -0.1631   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364   -0.9325   -1.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520    0.5041    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8138    0.1059   -0.5990 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.5678   -1.0327   -1.5649 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0937   -0.3563    0.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2501    1.4610   -1.5099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -1.3203    1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392   -1.3357    2.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0520   -2.0579    1.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9131    1.7202   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3736    1.2849    0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7243    1.1631   -1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1247   -1.1905   -0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1198    0.6915    1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727    1.5969    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411    0.2052    1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8586   -0.1447    1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708    2.2650   -0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380   -3.0050    0.9061 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  9 22  1  0
  9 23  1  0
 12 24  1  0
 13 25  1  0
 16 26  1  0
M  END
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3D SDF for HMDB0258406 (Sparfosic acid)


  Mrv1533004241521542D          

 16 15  0  0  0  0            999 V2000
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    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  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258406

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CC(NC(=O)CP(O)(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10NO8P/c8-4(2-16(13,14)15)7-3(6(11)12)1-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15)

> <INCHI_KEY>
ZZKNRXZVGOYGJT-UHFFFAOYSA-N

> <FORMULA>
C6H10NO8P

> <MOLECULAR_WEIGHT>
255.119

> <EXACT_MASS>
255.014403284

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.744902256455504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-phosphonoacetamido)butanedioic acid

> <ALOGPS_LOGP>
-2.11

> <JCHEM_LOGP>
-2.741082786666666

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.4648963044985917

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6507486718808888

> <JCHEM_POLAR_SURFACE_AREA>
161.23

> <JCHEM_REFRACTIVITY>
46.966800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-phosphonoacetamido)butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0258406 (Sparfosic acid)

HMDB0258406
     RDKit          3D
Sparfosic acid
 26 25  0  0  0  0  0  0  0  0999 V2000
   -4.0278   -0.9570   -0.9650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466    0.1804   -0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3798    1.2353   -1.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2279    0.5681   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515   -0.5531    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0917    0.0672    0.5235 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1315   -0.1631   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364   -0.9325   -1.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520    0.5041    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8138    0.1059   -0.5990 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.5678   -1.0327   -1.5649 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0937   -0.3563    0.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2501    1.4610   -1.5099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -1.3203    1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392   -1.3357    2.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0520   -2.0579    1.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9131    1.7202   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3736    1.2849    0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7243    1.1631   -1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1247   -1.1905   -0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1198    0.6915    1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727    1.5969    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411    0.2052    1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8586   -0.1447    1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708    2.2650   -0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380   -3.0050    0.9061 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  9 22  1  0
  9 23  1  0
 12 24  1  0
 13 25  1  0
 16 26  1  0
M  END
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PDB for HMDB0258406 (Sparfosic acid)

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       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -0.206   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.976  -0.976   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       3.644  -0.976   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       0.976   2.104   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.357  -0.206   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.691   2.104   0.000  0.00  0.00           C+0
HETATM   10  P   UNK     0      -3.025   1.334   0.000  0.00  0.00           P+0
HETATM   11  O   UNK     0      -4.358   0.564   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.255   0.000   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -3.795   2.667   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
CONECT    1    2   14                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    1   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END
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3D PDB for HMDB0258406 (Sparfosic acid)

COMPND    HMDB0258406
HETATM    1  O1  UNL     1      -4.028  -0.957  -0.965  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.547   0.180  -0.868  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.380   1.235  -1.287  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.228   0.568  -0.376  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.351  -0.553   0.088  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.092   0.067   0.523  1.00  0.00           N  
HETATM    7  C4  UNL     1       1.131  -0.163  -0.145  1.00  0.00           C  
HETATM    8  O3  UNL     1       1.136  -0.932  -1.156  1.00  0.00           O  
HETATM    9  C5  UNL     1       2.352   0.504   0.364  1.00  0.00           C  
HETATM   10  P1  UNL     1       3.814   0.106  -0.599  1.00  0.00           P  
HETATM   11  O4  UNL     1       3.568  -1.033  -1.565  1.00  0.00           O  
HETATM   12  O5  UNL     1       5.094  -0.356   0.407  1.00  0.00           O  
HETATM   13  O6  UNL     1       4.250   1.461  -1.510  1.00  0.00           O  
HETATM   14  C6  UNL     1      -1.878  -1.320   1.209  1.00  0.00           C  
HETATM   15  O7  UNL     1      -1.239  -1.336   2.300  1.00  0.00           O  
HETATM   16  O8  UNL     1      -3.052  -2.058   1.189  1.00  0.00           O  
HETATM   17  H1  UNL     1      -4.913   1.720  -0.591  1.00  0.00           H  
HETATM   18  H2  UNL     1      -2.374   1.285   0.485  1.00  0.00           H  
HETATM   19  H3  UNL     1      -1.724   1.163  -1.159  1.00  0.00           H  
HETATM   20  H4  UNL     1      -1.125  -1.191  -0.815  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.120   0.691   1.351  1.00  0.00           H  
HETATM   22  H6  UNL     1       2.173   1.597   0.364  1.00  0.00           H  
HETATM   23  H7  UNL     1       2.541   0.205   1.413  1.00  0.00           H  
HETATM   24  H8  UNL     1       4.859  -0.145   1.356  1.00  0.00           H  
HETATM   25  H9  UNL     1       4.271   2.265  -0.919  1.00  0.00           H  
HETATM   26  H10 UNL     1      -3.138  -3.005   0.906  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   17
CONECT    4    5   18   19
CONECT    5    6   14   20
CONECT    6    7   21
CONECT    7    8    8    9
CONECT    9   10   22   23
CONECT   10   11   11   12   13
CONECT   12   24
CONECT   13   25
CONECT   14   15   15   16
CONECT   16   26
END
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SMILES for HMDB0258406 (Sparfosic acid)

OC(=O)CC(NC(=O)CP(O)(O)=O)C(O)=O
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INCHI for HMDB0258406 (Sparfosic acid)

InChI=1S/C6H10NO8P/c8-4(2-16(13,14)15)7-3(6(11)12)1-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-[(1-Hydroxy-2-phosphonoethylidene)amino]butanedioateGenerator
SPARFOSIC ACIDChEMBL
Chemical FormulaC6H10NO8P
Average Molecular Weight255.119
Monoisotopic Molecular Weight255.014403284
IUPAC Name2-(2-phosphonoacetamido)butanedioic acid
Traditional Name2-(2-phosphonoacetamido)butanedioic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CC(NC(=O)CP(O)(O)=O)C(O)=O
InChI Identifier
InChI=1S/C6H10NO8P/c8-4(2-16(13,14)15)7-3(6(11)12)1-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15)
InChI KeyZZKNRXZVGOYGJT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAspartic acid and derivatives
Alternative Parents
Substituents
  • Aspartic acid or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Dicarboxylic acid or derivatives
  • Fatty acid
  • Organophosphonic acid
  • Organophosphonic acid derivative
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid
  • Organophosphorus compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-2.1ALOGPS
logP-2.7ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)1.65ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area161.23 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity46.97 m³·mol⁻¹ChemAxon
Polarizability19.74 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+142.66630932474
DeepCCS[M-H]-140.30830932474
DeepCCS[M-2H]-174.5530932474
DeepCCS[M+Na]+149.69330932474
AllCCS[M+H]+152.932859911
AllCCS[M+H-H2O]+149.632859911
AllCCS[M+NH4]+155.932859911
AllCCS[M+Na]+156.832859911
AllCCS[M-H]-145.632859911
AllCCS[M+Na-2H]-146.232859911
AllCCS[M+HCOO]-147.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Sparfosic acidOC(=O)CC(NC(=O)CP(O)(O)=O)C(O)=O3530.6Standard polar33892256
Sparfosic acidOC(=O)CC(NC(=O)CP(O)(O)=O)C(O)=O1694.0Standard non polar33892256
Sparfosic acidOC(=O)CC(NC(=O)CP(O)(O)=O)C(O)=O2411.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Sparfosic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)CC(NC(=O)CP(=O)(O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2258.4Semi standard non polar33892256
Sparfosic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)CC(NC(=O)CP(=O)(O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2200.3Standard non polar33892256
Sparfosic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)CC(NC(=O)CP(=O)(O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3138.1Standard polar33892256
Sparfosic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)CP(=O)(O)O)[Si](C)(C)C2206.1Semi standard non polar33892256
Sparfosic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)CP(=O)(O)O)[Si](C)(C)C2333.6Standard non polar33892256
Sparfosic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)CP(=O)(O)O)[Si](C)(C)C3292.9Standard polar33892256
Sparfosic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)CC(NC(=O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O2273.0Semi standard non polar33892256
Sparfosic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)CC(NC(=O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O2285.7Standard non polar33892256
Sparfosic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)CC(NC(=O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O2974.8Standard polar33892256
Sparfosic acid,3TMS,isomer #4C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C2241.6Semi standard non polar33892256
Sparfosic acid,3TMS,isomer #4C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C2343.2Standard non polar33892256
Sparfosic acid,3TMS,isomer #4C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C3088.3Standard polar33892256
Sparfosic acid,3TMS,isomer #5C[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2259.6Semi standard non polar33892256
Sparfosic acid,3TMS,isomer #5C[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2229.2Standard non polar33892256
Sparfosic acid,3TMS,isomer #5C[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2896.3Standard polar33892256
Sparfosic acid,3TMS,isomer #6C[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)CP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C2260.3Semi standard non polar33892256
Sparfosic acid,3TMS,isomer #6C[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)CP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C2292.2Standard non polar33892256
Sparfosic acid,3TMS,isomer #6C[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)CP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C3037.4Standard polar33892256
Sparfosic acid,3TMS,isomer #7C[Si](C)(C)OP(=O)(CC(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)O[Si](C)(C)C2267.3Semi standard non polar33892256
Sparfosic acid,3TMS,isomer #7C[Si](C)(C)OP(=O)(CC(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)O[Si](C)(C)C2344.0Standard non polar33892256
Sparfosic acid,3TMS,isomer #7C[Si](C)(C)OP(=O)(CC(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)O[Si](C)(C)C2883.2Standard polar33892256
Sparfosic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)CC(NC(=O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2281.6Semi standard non polar33892256
Sparfosic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)CC(NC(=O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2260.9Standard non polar33892256
Sparfosic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)CC(NC(=O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2709.2Standard polar33892256
Sparfosic acid,4TMS,isomer #2C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)CP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C2253.8Semi standard non polar33892256
Sparfosic acid,4TMS,isomer #2C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)CP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C2311.7Standard non polar33892256
Sparfosic acid,4TMS,isomer #2C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)CP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C2791.7Standard polar33892256
Sparfosic acid,4TMS,isomer #3C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C2271.0Semi standard non polar33892256
Sparfosic acid,4TMS,isomer #3C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C2362.5Standard non polar33892256
Sparfosic acid,4TMS,isomer #3C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C2703.9Standard polar33892256
Sparfosic acid,4TMS,isomer #4C[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C2287.3Semi standard non polar33892256
Sparfosic acid,4TMS,isomer #4C[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C2324.4Standard non polar33892256
Sparfosic acid,4TMS,isomer #4C[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C2668.5Standard polar33892256
Sparfosic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C2273.2Semi standard non polar33892256
Sparfosic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C2343.0Standard non polar33892256
Sparfosic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C2532.7Standard polar33892256
Sparfosic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)CP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2895.5Semi standard non polar33892256
Sparfosic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)CP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2765.6Standard non polar33892256
Sparfosic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)CP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3321.5Standard polar33892256
Sparfosic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CP(=O)(O)O)[Si](C)(C)C(C)(C)C2872.5Semi standard non polar33892256
Sparfosic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CP(=O)(O)O)[Si](C)(C)C(C)(C)C2875.2Standard non polar33892256
Sparfosic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CP(=O)(O)O)[Si](C)(C)C(C)(C)C3376.6Standard polar33892256
Sparfosic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O2912.4Semi standard non polar33892256
Sparfosic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O2795.0Standard non polar33892256
Sparfosic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O3209.4Standard polar33892256
Sparfosic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2905.2Semi standard non polar33892256
Sparfosic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2852.4Standard non polar33892256
Sparfosic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3246.7Standard polar33892256
Sparfosic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2894.9Semi standard non polar33892256
Sparfosic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2760.7Standard non polar33892256
Sparfosic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3138.4Standard polar33892256
Sparfosic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)CP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2908.7Semi standard non polar33892256
Sparfosic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)CP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2829.0Standard non polar33892256
Sparfosic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)CP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3211.3Standard polar33892256
Sparfosic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OP(=O)(CC(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2920.2Semi standard non polar33892256
Sparfosic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OP(=O)(CC(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2808.6Standard non polar33892256
Sparfosic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OP(=O)(CC(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3113.8Standard polar33892256
Sparfosic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)CP(=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)C3094.2Semi standard non polar33892256
Sparfosic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)CP(=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)C2928.0Standard non polar33892256
Sparfosic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)CP(=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)C3048.5Standard polar33892256
Sparfosic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3094.3Semi standard non polar33892256
Sparfosic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3020.6Standard non polar33892256
Sparfosic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3079.3Standard polar33892256
Sparfosic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3116.7Semi standard non polar33892256
Sparfosic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2983.2Standard non polar33892256
Sparfosic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3031.2Standard polar33892256
Sparfosic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3115.1Semi standard non polar33892256
Sparfosic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2974.4Standard non polar33892256
Sparfosic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3003.0Standard polar33892256
Sparfosic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3283.3Semi standard non polar33892256
Sparfosic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3143.2Standard non polar33892256
Sparfosic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2978.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Sparfosic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dr-6940000000-74dc2ebe9e7e84cc9b572021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sparfosic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sparfosic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sparfosic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sparfosic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sparfosic acid GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sparfosic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sparfosic acid GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sparfosic acid GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sparfosic acid GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sparfosic acid GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sparfosic acid GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sparfosic acid GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sparfosic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sparfosic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sparfosic acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sparfosic acid GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sparfosic acid GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sparfosic acid GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sparfosic acid GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sparfosic acid GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sparfosic acid GC-MS (TBDMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sparfosic acid GC-MS (TBDMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sparfosic acid GC-MS (TBDMS_2_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4161
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4312
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]