Hmdb loader

Showing metabocard for Glyphosine (HMDB0252892)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:01:54 UTC
Update Date2021-09-26 23:05:47 UTC
HMDB IDHMDB0252892
Secondary Accession NumbersNone
Metabolite Identification
Common NameGlyphosine
DescriptionGlyphosine belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Based on a literature review a significant number of articles have been published on Glyphosine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Glyphosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Glyphosine 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0252892 (Glyphosine)


  Mrv1652309112113022D          

 15 14  0  0  0  0            999 V2000
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  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
  7 10  1  0  0  0  0
  5 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
M  END
Download

3D MOL for HMDB0252892 (Glyphosine)

HMDB0252892
     RDKit          3D
Glyphosine
 26 25  0  0  0  0  0  0  0  0999 V2000
    4.1308    0.2672    0.5426 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303   -0.2438    0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9907   -1.6020   -0.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8223    0.5670    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405   -0.1535   -0.1617 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626   -1.0562    0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417   -1.9163    0.2832 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.6010   -3.1045    1.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6846   -0.8990    0.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2115   -2.4992   -1.2922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072    0.5114   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790    2.0283   -0.3038 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.1669    3.2441   -0.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5196    2.2506   -0.9691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1828    1.8732    1.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320   -2.0779   -0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312    1.3806   -0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427    1.1550    1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0613   -0.5974    1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9124   -1.8428    1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8871   -0.8617    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0575   -2.3789   -1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    0.7576   -1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405   -0.1722   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4733    2.9147   -1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5353    2.4558    1.8355 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
  7 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  6 19  1  0
  6 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 14 25  1  0
 15 26  1  0
M  END
Download

3D SDF for HMDB0252892 (Glyphosine)


  Mrv1652309112113022D          

 15 14  0  0  0  0            999 V2000
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  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
  7 10  1  0  0  0  0
  5 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
M  END
> <DATABASE_ID>
HMDB0252892

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CN(CP(O)(O)=O)CP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H11NO8P2/c6-4(7)1-5(2-14(8,9)10)3-15(11,12)13/h1-3H2,(H,6,7)(H2,8,9,10)(H2,11,12,13)

> <INCHI_KEY>
OXHDYFKENBXUEM-UHFFFAOYSA-N

> <FORMULA>
C4H11NO8P2

> <MOLECULAR_WEIGHT>
263.079

> <EXACT_MASS>
262.995990314

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.14692536477616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[bis(phosphonomethyl)amino]acetic acid

> <ALOGPS_LOGP>
-1.72

> <JCHEM_LOGP>
-2.502030602

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.8581121365572701

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2550384459802002

> <JCHEM_PKA_STRONGEST_BASIC>
-2.144578568768467

> <JCHEM_POLAR_SURFACE_AREA>
155.6

> <JCHEM_REFRACTIVITY>
47.226099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glyphosine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0252892 (Glyphosine)

HMDB0252892
     RDKit          3D
Glyphosine
 26 25  0  0  0  0  0  0  0  0999 V2000
    4.1308    0.2672    0.5426 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303   -0.2438    0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9907   -1.6020   -0.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8223    0.5670    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405   -0.1535   -0.1617 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626   -1.0562    0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417   -1.9163    0.2832 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.6010   -3.1045    1.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6846   -0.8990    0.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2115   -2.4992   -1.2922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072    0.5114   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790    2.0283   -0.3038 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.1669    3.2441   -0.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5196    2.2506   -0.9691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1828    1.8732    1.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320   -2.0779   -0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312    1.3806   -0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427    1.1550    1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0613   -0.5974    1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9124   -1.8428    1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8871   -0.8617    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0575   -2.3789   -1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    0.7576   -1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405   -0.1722   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4733    2.9147   -1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5353    2.4558    1.8355 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
  7 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  6 19  1  0
  6 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 14 25  1  0
 15 26  1  0
M  END
Download

PDB for HMDB0252892 (Glyphosine)

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       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.127  -1.540   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.461  -2.310   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.127   0.000   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       1.540  -1.540   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.874  -2.310   0.000  0.00  0.00           C+0
HETATM    7  P   UNK     0       2.874  -3.850   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0       1.334  -3.850   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.414  -3.850   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.874  -5.390   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   12  P   UNK     0       2.874   0.770   0.000  0.00  0.00           P+0
HETATM   13  O   UNK     0       3.644  -0.564   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.104   2.104   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.207   1.540   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    1    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    5   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END
Download

3D PDB for HMDB0252892 (Glyphosine)

COMPND    HMDB0252892
HETATM    1  O1  UNL     1       4.131   0.267   0.543  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.030  -0.244   0.240  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.991  -1.602  -0.017  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.822   0.567   0.160  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.640  -0.154  -0.162  1.00  0.00           N  
HETATM    6  C3  UNL     1       0.163  -1.056   0.815  1.00  0.00           C  
HETATM    7  P1  UNL     1      -1.342  -1.916   0.283  1.00  0.00           P  
HETATM    8  O3  UNL     1      -1.601  -3.105   1.216  1.00  0.00           O  
HETATM    9  O4  UNL     1      -2.685  -0.899   0.444  1.00  0.00           O  
HETATM   10  O5  UNL     1      -1.211  -2.499  -1.292  1.00  0.00           O  
HETATM   11  C4  UNL     1      -0.307   0.511  -0.971  1.00  0.00           C  
HETATM   12  P2  UNL     1      -0.979   2.028  -0.304  1.00  0.00           P  
HETATM   13  O6  UNL     1      -0.167   3.244  -0.649  1.00  0.00           O  
HETATM   14  O7  UNL     1      -2.520   2.251  -0.969  1.00  0.00           O  
HETATM   15  O8  UNL     1      -1.183   1.873   1.367  1.00  0.00           O  
HETATM   16  H1  UNL     1       3.632  -2.078  -0.622  1.00  0.00           H  
HETATM   17  H2  UNL     1       1.931   1.381  -0.620  1.00  0.00           H  
HETATM   18  H3  UNL     1       1.743   1.155   1.124  1.00  0.00           H  
HETATM   19  H4  UNL     1      -0.061  -0.597   1.809  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.912  -1.843   1.014  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.887  -0.862   1.429  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.057  -2.379  -1.816  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.154   0.758  -1.965  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.141  -0.172  -1.198  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.473   2.915  -1.696  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.535   2.456   1.836  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   16
CONECT    4    5   17   18
CONECT    5    6   11
CONECT    6    7   19   20
CONECT    7    8    8    9   10
CONECT    9   21
CONECT   10   22
CONECT   11   12   23   24
CONECT   12   13   13   14   15
CONECT   14   25
CONECT   15   26
END
Download

SMILES for HMDB0252892 (Glyphosine)

OC(=O)CN(CP(O)(O)=O)CP(O)(O)=O
Download

INCHI for HMDB0252892 (Glyphosine)

InChI=1S/C4H11NO8P2/c6-4(7)1-5(2-14(8,9)10)3-15(11,12)13/h1-3H2,(H,6,7)(H2,8,9,10)(H2,11,12,13)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
GlyphosphineChEBI
N,N-Bis(phosphonomethyl)aminoacetic acidChEBI
N,N-Bis(phosphonomethyl)aminoacetateGenerator
N,N-Bis(phosphonomethyl)glycineHMDB
Chemical FormulaC4H11NO8P2
Average Molecular Weight263.079
Monoisotopic Molecular Weight262.995990314
IUPAC Name2-[bis(phosphonomethyl)amino]acetic acid
Traditional Nameglyphosine
CAS Registry NumberNot Available
SMILES
OC(=O)CN(CP(O)(O)=O)CP(O)(O)=O
InChI Identifier
InChI=1S/C4H11NO8P2/c6-4(7)1-5(2-14(8,9)10)3-15(11,12)13/h1-3H2,(H,6,7)(H2,8,9,10)(H2,11,12,13)
InChI KeyOXHDYFKENBXUEM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • Organophosphonic acid derivative
  • Organophosphonic acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organophosphorus compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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-1.7ALOGPS
logP-2.5ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)1.26ChemAxon
pKa (Strongest Basic)-2.1ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area155.6 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity47.23 m³·mol⁻¹ChemAxon
Polarizability19.15 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]+138.57530932474
DeepCCS[M-H]-136.21730932474
DeepCCS[M-2H]-171.31830932474
DeepCCS[M+Na]+146.70130932474
AllCCS[M+H]+153.532859911
AllCCS[M+H-H2O]+150.332859911
AllCCS[M+NH4]+156.532859911
AllCCS[M+Na]+157.332859911
AllCCS[M-H]-142.832859911
AllCCS[M+Na-2H]-143.832859911
AllCCS[M+HCOO]-144.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
GlyphosineOC(=O)CN(CP(O)(O)=O)CP(O)(O)=O3232.1Standard polar33892256
GlyphosineOC(=O)CN(CP(O)(O)=O)CP(O)(O)=O1866.1Standard non polar33892256
GlyphosineOC(=O)CN(CP(O)(O)=O)CP(O)(O)=O2472.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Glyphosine,2TMS,isomer #1C[Si](C)(C)OC(=O)CN(CP(=O)(O)O)CP(=O)(O)O[Si](C)(C)C2320.0Semi standard non polar33892256
Glyphosine,2TMS,isomer #1C[Si](C)(C)OC(=O)CN(CP(=O)(O)O)CP(=O)(O)O[Si](C)(C)C2291.7Standard non polar33892256
Glyphosine,2TMS,isomer #1C[Si](C)(C)OC(=O)CN(CP(=O)(O)O)CP(=O)(O)O[Si](C)(C)C3467.8Standard polar33892256
Glyphosine,2TMS,isomer #2C[Si](C)(C)OP(=O)(CN(CC(=O)O)CP(=O)(O)O)O[Si](C)(C)C2344.5Semi standard non polar33892256
Glyphosine,2TMS,isomer #2C[Si](C)(C)OP(=O)(CN(CC(=O)O)CP(=O)(O)O)O[Si](C)(C)C2313.0Standard non polar33892256
Glyphosine,2TMS,isomer #2C[Si](C)(C)OP(=O)(CN(CC(=O)O)CP(=O)(O)O)O[Si](C)(C)C3245.3Standard polar33892256
Glyphosine,2TMS,isomer #3C[Si](C)(C)OP(=O)(O)CN(CC(=O)O)CP(=O)(O)O[Si](C)(C)C2395.3Semi standard non polar33892256
Glyphosine,2TMS,isomer #3C[Si](C)(C)OP(=O)(O)CN(CC(=O)O)CP(=O)(O)O[Si](C)(C)C2309.7Standard non polar33892256
Glyphosine,2TMS,isomer #3C[Si](C)(C)OP(=O)(O)CN(CC(=O)O)CP(=O)(O)O[Si](C)(C)C3207.3Standard polar33892256
Glyphosine,3TMS,isomer #1C[Si](C)(C)OC(=O)CN(CP(=O)(O)O[Si](C)(C)C)CP(=O)(O)O[Si](C)(C)C2330.3Semi standard non polar33892256
Glyphosine,3TMS,isomer #1C[Si](C)(C)OC(=O)CN(CP(=O)(O)O[Si](C)(C)C)CP(=O)(O)O[Si](C)(C)C2311.2Standard non polar33892256
Glyphosine,3TMS,isomer #1C[Si](C)(C)OC(=O)CN(CP(=O)(O)O[Si](C)(C)C)CP(=O)(O)O[Si](C)(C)C3053.6Standard polar33892256
Glyphosine,3TMS,isomer #2C[Si](C)(C)OC(=O)CN(CP(=O)(O)O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2286.3Semi standard non polar33892256
Glyphosine,3TMS,isomer #2C[Si](C)(C)OC(=O)CN(CP(=O)(O)O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2337.5Standard non polar33892256
Glyphosine,3TMS,isomer #2C[Si](C)(C)OC(=O)CN(CP(=O)(O)O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C3065.1Standard polar33892256
Glyphosine,3TMS,isomer #3C[Si](C)(C)OP(=O)(O)CN(CC(=O)O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2371.7Semi standard non polar33892256
Glyphosine,3TMS,isomer #3C[Si](C)(C)OP(=O)(O)CN(CC(=O)O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2323.3Standard non polar33892256
Glyphosine,3TMS,isomer #3C[Si](C)(C)OP(=O)(O)CN(CC(=O)O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2893.8Standard polar33892256
Glyphosine,4TMS,isomer #1C[Si](C)(C)OC(=O)CN(CP(=O)(O)O[Si](C)(C)C)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2330.5Semi standard non polar33892256
Glyphosine,4TMS,isomer #1C[Si](C)(C)OC(=O)CN(CP(=O)(O)O[Si](C)(C)C)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2348.9Standard non polar33892256
Glyphosine,4TMS,isomer #1C[Si](C)(C)OC(=O)CN(CP(=O)(O)O[Si](C)(C)C)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2783.7Standard polar33892256
Glyphosine,4TMS,isomer #2C[Si](C)(C)OP(=O)(CN(CC(=O)O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2379.3Semi standard non polar33892256
Glyphosine,4TMS,isomer #2C[Si](C)(C)OP(=O)(CN(CC(=O)O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2366.6Standard non polar33892256
Glyphosine,4TMS,isomer #2C[Si](C)(C)OP(=O)(CN(CC(=O)O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2663.5Standard polar33892256
Glyphosine,5TMS,isomer #1C[Si](C)(C)OC(=O)CN(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2337.2Semi standard non polar33892256
Glyphosine,5TMS,isomer #1C[Si](C)(C)OC(=O)CN(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2376.2Standard non polar33892256
Glyphosine,5TMS,isomer #1C[Si](C)(C)OC(=O)CN(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2566.2Standard polar33892256
Glyphosine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN(CP(=O)(O)O)CP(=O)(O)O[Si](C)(C)C(C)(C)C2788.3Semi standard non polar33892256
Glyphosine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN(CP(=O)(O)O)CP(=O)(O)O[Si](C)(C)C(C)(C)C2727.5Standard non polar33892256
Glyphosine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN(CP(=O)(O)O)CP(=O)(O)O[Si](C)(C)C(C)(C)C3558.9Standard polar33892256
Glyphosine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(CN(CC(=O)O)CP(=O)(O)O)O[Si](C)(C)C(C)(C)C2811.3Semi standard non polar33892256
Glyphosine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(CN(CC(=O)O)CP(=O)(O)O)O[Si](C)(C)C(C)(C)C2700.8Standard non polar33892256
Glyphosine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(CN(CC(=O)O)CP(=O)(O)O)O[Si](C)(C)C(C)(C)C3410.8Standard polar33892256
Glyphosine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(O)CN(CC(=O)O)CP(=O)(O)O[Si](C)(C)C(C)(C)C2831.3Semi standard non polar33892256
Glyphosine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(O)CN(CC(=O)O)CP(=O)(O)O[Si](C)(C)C(C)(C)C2711.9Standard non polar33892256
Glyphosine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(O)CN(CC(=O)O)CP(=O)(O)O[Si](C)(C)C(C)(C)C3351.7Standard polar33892256
Glyphosine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN(CP(=O)(O)O[Si](C)(C)C(C)(C)C)CP(=O)(O)O[Si](C)(C)C(C)(C)C2995.7Semi standard non polar33892256
Glyphosine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN(CP(=O)(O)O[Si](C)(C)C(C)(C)C)CP(=O)(O)O[Si](C)(C)C(C)(C)C2896.1Standard non polar33892256
Glyphosine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN(CP(=O)(O)O[Si](C)(C)C(C)(C)C)CP(=O)(O)O[Si](C)(C)C(C)(C)C3220.8Standard polar33892256
Glyphosine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CN(CP(=O)(O)O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2987.5Semi standard non polar33892256
Glyphosine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CN(CP(=O)(O)O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2894.0Standard non polar33892256
Glyphosine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CN(CP(=O)(O)O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3246.8Standard polar33892256
Glyphosine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(O)CN(CC(=O)O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3030.2Semi standard non polar33892256
Glyphosine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(O)CN(CC(=O)O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2850.7Standard non polar33892256
Glyphosine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(O)CN(CC(=O)O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3107.9Standard polar33892256
Glyphosine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN(CP(=O)(O)O[Si](C)(C)C(C)(C)C)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3171.6Semi standard non polar33892256
Glyphosine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN(CP(=O)(O)O[Si](C)(C)C(C)(C)C)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2984.3Standard non polar33892256
Glyphosine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN(CP(=O)(O)O[Si](C)(C)C(C)(C)C)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3043.0Standard polar33892256
Glyphosine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(CN(CC(=O)O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3199.1Semi standard non polar33892256
Glyphosine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(CN(CC(=O)O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2931.6Standard non polar33892256
Glyphosine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(CN(CC(=O)O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2965.4Standard polar33892256
Glyphosine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3314.8Semi standard non polar33892256
Glyphosine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3072.6Standard non polar33892256
Glyphosine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2957.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Glyphosine GC-MS (Non-derivatized) - 70eV, Positivesplash10-015c-7590000000-322f46d7b0b73aed02552021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glyphosine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glyphosine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glyphosine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glyphosine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glyphosine GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glyphosine 10V, Positive-QTOFsplash10-03di-0090000000-2fb12afa46b0915ec6942021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glyphosine 20V, Positive-QTOFsplash10-00dr-6910000000-9503704a35b32c43f7b52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glyphosine 40V, Positive-QTOFsplash10-0f79-5900000000-c863a272a365de5b4fe12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glyphosine 10V, Negative-QTOFsplash10-03di-0090000000-a076247e9f3ba98a38522021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glyphosine 20V, Negative-QTOFsplash10-03di-0090000000-d70ab0ad83159ff68f042021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glyphosine 40V, Negative-QTOFsplash10-0032-9600000000-9d00262354786552764d2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID16196
KEGG Compound IDC19132
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound17112
PDB IDNot Available
ChEBI ID63484
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 ]