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Showing metabocard for Glyphosate (HMDB0252891)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:01:50 UTC
Update Date2021-09-26 23:05:47 UTC
HMDB IDHMDB0252891
Secondary Accession NumbersNone
Metabolite Identification
Common NameGlyphosate
Description This compound has been identified in human blood as reported by (PMID: 31557052 ). Glyphosate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Glyphosate 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 HMDB0252891 (Glyphosate)


  Mrv0541 02241205512D          

 10  9  0  0  0  0            999 V2000
    1.7605   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    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
  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
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
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3D MOL for HMDB0252891 (Glyphosate)

HMDB0252891
     RDKit          3D
Glyphosate
 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.5521   -1.6326    0.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5401   -0.4009    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7730    0.2441    0.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125    0.4343   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1722   -0.1433   -0.7224 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908   -0.7581    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2210    0.1741    0.2617 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.4914    0.3780   -1.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526    1.7262    0.9390 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675   -0.6165    1.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9880    1.0841   -0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    1.1980   -1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912    1.1214    0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880   -0.9411   -1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005   -1.7800   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2332   -0.7505    1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6716    2.2492    0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3694   -1.5863    0.9606 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
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  9 17  1  0
 10 18  1  0
M  END
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3D SDF for HMDB0252891 (Glyphosate)


  Mrv0541 02241205512D          

 10  9  0  0  0  0            999 V2000
    1.7605   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    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
  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
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252891

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CNCP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)

> <INCHI_KEY>
XDDAORKBJWWYJS-UHFFFAOYSA-N

> <FORMULA>
C3H8NO5P

> <MOLECULAR_WEIGHT>
169.0731

> <EXACT_MASS>
169.014008883

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
12.975687428149335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.43

> <JCHEM_LOGP>
-3.0976435770348374

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.9485569295255782

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.58336175826736

> <JCHEM_PKA_STRONGEST_BASIC>
6.34479329831156

> <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

> <JCHEM_REFRACTIVITY>
31.354699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glyphosate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0252891 (Glyphosate)

HMDB0252891
     RDKit          3D
Glyphosate
 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.5521   -1.6326    0.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5401   -0.4009    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7730    0.2441    0.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125    0.4343   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1722   -0.1433   -0.7224 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908   -0.7581    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2210    0.1741    0.2617 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.4914    0.3780   -1.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526    1.7262    0.9390 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675   -0.6165    1.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9880    1.0841   -0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    1.1980   -1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912    1.1214    0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880   -0.9411   -1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005   -1.7800   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2332   -0.7505    1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6716    2.2492    0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3694   -1.5863    0.9606 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
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  9 17  1  0
 10 18  1  0
M  END
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PDB for HMDB0252891 (Glyphosate)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       3.286  -3.437   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.620  -1.127   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       7.287  -2.667   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM    7  P   UNK     0       9.955  -2.667   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      11.288  -1.897   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      10.725  -4.001   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.185  -1.334   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0252891 (Glyphosate)

COMPND    HMDB0252891
HETATM    1  O1  UNL     1      -2.552  -1.633   0.107  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.540  -0.401   0.050  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.773   0.244   0.408  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.413   0.434  -0.334  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.172  -0.143  -0.722  1.00  0.00           N  
HETATM    6  C3  UNL     1       0.591  -0.758   0.374  1.00  0.00           C  
HETATM    7  P1  UNL     1       2.221   0.174   0.262  1.00  0.00           P  
HETATM    8  O3  UNL     1       2.491   0.378  -1.188  1.00  0.00           O  
HETATM    9  O4  UNL     1       1.853   1.726   0.939  1.00  0.00           O  
HETATM   10  O5  UNL     1       3.367  -0.617   1.109  1.00  0.00           O  
HETATM   11  H1  UNL     1      -3.988   1.084  -0.162  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.681   1.198  -1.104  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.191   1.121   0.601  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.388  -0.941  -1.440  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.901  -1.780  -0.012  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.233  -0.750   1.343  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.672   2.249   0.882  1.00  0.00           H  
HETATM   18  H8  UNL     1       3.369  -1.586   0.961  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   11
CONECT    4    5   12   13
CONECT    5    6   14
CONECT    6    7   15   16
CONECT    7    8    8    9   10
CONECT    9   17
CONECT   10   18
END
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SMILES for HMDB0252891 (Glyphosate)

OC(=O)CNCP(O)(O)=O
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INCHI for HMDB0252891 (Glyphosate)

InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
RoundupChEBI
Glyphosic acidGenerator
Glyphosate, disodium saltMeSH
Glyphosate, dilithium saltMeSH
Glyphosate, copper (2+) saltMeSH
Glyphosate, monoammonium saltMeSH
Glyphosate hydrochloride (2:1)MeSH
Glyphosate, sodium saltMeSH
Glyphosate, calcium saltMeSH
Glyphosate, monosodium saltMeSH
Glyphosate, calcium salt (1:1)MeSH
Glyphosate, magnesium saltMeSH
Glyphosate, zinc saltMeSH
GliphosateMeSH
Glyphosate, magnesium salt (2:1)MeSH
Glyphosate, monopotassium saltMeSH
N-(Phosphonomethyl)glycineMeSH
YerbimatMeSH
Chemical FormulaC3H8NO5P
Average Molecular Weight169.0731
Monoisotopic Molecular Weight169.014008883
IUPAC Name2-[(phosphonomethyl)amino]acetic acid
Traditional Nameglyphosate
CAS Registry NumberNot Available
SMILES
OC(=O)CNCP(O)(O)=O
InChI Identifier
InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)
InChI KeyXDDAORKBJWWYJS-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
  • Organophosphonic acid derivative
  • Amino acid
  • Carboxylic acid
  • Secondary aliphatic amine
  • Monocarboxylic acid or derivatives
  • Secondary amine
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organophosphorus compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
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-2.4ALOGPS
logP-3.1ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)-0.58ChemAxon
pKa (Strongest Basic)6.34ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area106.86 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity31.35 m³·mol⁻¹ChemAxon
Polarizability12.98 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]+123.3630932474
DeepCCS[M-H]-120.11830932474
DeepCCS[M-2H]-157.03830932474
DeepCCS[M+Na]+132.01330932474
AllCCS[M+H]+136.332859911
AllCCS[M+H-H2O]+132.532859911
AllCCS[M+NH4]+139.932859911
AllCCS[M+Na]+140.932859911
AllCCS[M-H]-129.532859911
AllCCS[M+Na-2H]-131.832859911
AllCCS[M+HCOO]-134.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
GlyphosateOC(=O)CNCP(O)(O)=O2696.6Standard polar33892256
GlyphosateOC(=O)CNCP(O)(O)=O1525.2Standard non polar33892256
GlyphosateOC(=O)CNCP(O)(O)=O1702.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Glyphosate,2TMS,isomer #1C[Si](C)(C)OC(=O)CNCP(=O)(O)O[Si](C)(C)C1770.8Semi standard non polar33892256
Glyphosate,2TMS,isomer #1C[Si](C)(C)OC(=O)CNCP(=O)(O)O[Si](C)(C)C1672.5Standard non polar33892256
Glyphosate,2TMS,isomer #1C[Si](C)(C)OC(=O)CNCP(=O)(O)O[Si](C)(C)C2319.0Standard polar33892256
Glyphosate,2TMS,isomer #2C[Si](C)(C)OC(=O)CN(CP(=O)(O)O)[Si](C)(C)C1769.6Semi standard non polar33892256
Glyphosate,2TMS,isomer #2C[Si](C)(C)OC(=O)CN(CP(=O)(O)O)[Si](C)(C)C1799.3Standard non polar33892256
Glyphosate,2TMS,isomer #2C[Si](C)(C)OC(=O)CN(CP(=O)(O)O)[Si](C)(C)C2449.8Standard polar33892256
Glyphosate,2TMS,isomer #3C[Si](C)(C)OP(=O)(CNCC(=O)O)O[Si](C)(C)C1791.0Semi standard non polar33892256
Glyphosate,2TMS,isomer #3C[Si](C)(C)OP(=O)(CNCC(=O)O)O[Si](C)(C)C1671.6Standard non polar33892256
Glyphosate,2TMS,isomer #3C[Si](C)(C)OP(=O)(CNCC(=O)O)O[Si](C)(C)C2140.4Standard polar33892256
Glyphosate,2TMS,isomer #4C[Si](C)(C)OP(=O)(O)CN(CC(=O)O)[Si](C)(C)C1783.7Semi standard non polar33892256
Glyphosate,2TMS,isomer #4C[Si](C)(C)OP(=O)(O)CN(CC(=O)O)[Si](C)(C)C1733.2Standard non polar33892256
Glyphosate,2TMS,isomer #4C[Si](C)(C)OP(=O)(O)CN(CC(=O)O)[Si](C)(C)C2224.0Standard polar33892256
Glyphosate,3TMS,isomer #1C[Si](C)(C)OC(=O)CNCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1790.3Semi standard non polar33892256
Glyphosate,3TMS,isomer #1C[Si](C)(C)OC(=O)CNCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1746.0Standard non polar33892256
Glyphosate,3TMS,isomer #1C[Si](C)(C)OC(=O)CNCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1937.7Standard polar33892256
Glyphosate,3TMS,isomer #2C[Si](C)(C)OC(=O)CN(CP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C1778.4Semi standard non polar33892256
Glyphosate,3TMS,isomer #2C[Si](C)(C)OC(=O)CN(CP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C1791.9Standard non polar33892256
Glyphosate,3TMS,isomer #2C[Si](C)(C)OC(=O)CN(CP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C2064.4Standard polar33892256
Glyphosate,3TMS,isomer #3C[Si](C)(C)OP(=O)(CN(CC(=O)O)[Si](C)(C)C)O[Si](C)(C)C1789.9Semi standard non polar33892256
Glyphosate,3TMS,isomer #3C[Si](C)(C)OP(=O)(CN(CC(=O)O)[Si](C)(C)C)O[Si](C)(C)C1791.2Standard non polar33892256
Glyphosate,3TMS,isomer #3C[Si](C)(C)OP(=O)(CN(CC(=O)O)[Si](C)(C)C)O[Si](C)(C)C1942.4Standard polar33892256
Glyphosate,4TMS,isomer #1C[Si](C)(C)OC(=O)CN(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C1795.6Semi standard non polar33892256
Glyphosate,4TMS,isomer #1C[Si](C)(C)OC(=O)CN(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C1844.6Standard non polar33892256
Glyphosate,4TMS,isomer #1C[Si](C)(C)OC(=O)CN(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C1871.7Standard polar33892256
Glyphosate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CNCP(=O)(O)O[Si](C)(C)C(C)(C)C2185.8Semi standard non polar33892256
Glyphosate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CNCP(=O)(O)O[Si](C)(C)C(C)(C)C2114.3Standard non polar33892256
Glyphosate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CNCP(=O)(O)O[Si](C)(C)C(C)(C)C2503.0Standard polar33892256
Glyphosate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CN(CP(=O)(O)O)[Si](C)(C)C(C)(C)C2241.0Semi standard non polar33892256
Glyphosate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CN(CP(=O)(O)O)[Si](C)(C)C(C)(C)C2229.1Standard non polar33892256
Glyphosate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CN(CP(=O)(O)O)[Si](C)(C)C(C)(C)C2613.5Standard polar33892256
Glyphosate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(CNCC(=O)O)O[Si](C)(C)C(C)(C)C2230.9Semi standard non polar33892256
Glyphosate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(CNCC(=O)O)O[Si](C)(C)C(C)(C)C2086.2Standard non polar33892256
Glyphosate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(CNCC(=O)O)O[Si](C)(C)C(C)(C)C2342.5Standard polar33892256
Glyphosate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OP(=O)(O)CN(CC(=O)O)[Si](C)(C)C(C)(C)C2249.2Semi standard non polar33892256
Glyphosate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OP(=O)(O)CN(CC(=O)O)[Si](C)(C)C(C)(C)C2156.1Standard non polar33892256
Glyphosate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OP(=O)(O)CN(CC(=O)O)[Si](C)(C)C(C)(C)C2446.1Standard polar33892256
Glyphosate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CNCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2406.3Semi standard non polar33892256
Glyphosate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CNCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2308.2Standard non polar33892256
Glyphosate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CNCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2277.8Standard polar33892256
Glyphosate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CN(CP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2424.6Semi standard non polar33892256
Glyphosate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CN(CP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2397.0Standard non polar33892256
Glyphosate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CN(CP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2393.2Standard polar33892256
Glyphosate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(CN(CC(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2445.5Semi standard non polar33892256
Glyphosate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(CN(CC(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2368.7Standard non polar33892256
Glyphosate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(CN(CC(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2301.4Standard polar33892256
Glyphosate,4TBDMS,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)[Si](C)(C)C(C)(C)C2612.1Semi standard non polar33892256
Glyphosate,4TBDMS,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)[Si](C)(C)C(C)(C)C2535.0Standard non polar33892256
Glyphosate,4TBDMS,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)[Si](C)(C)C(C)(C)C2319.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Glyphosate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-9500000000-2ce90a2baee546ee52252021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glyphosate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glyphosate GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glyphosate GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glyphosate GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glyphosate GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glyphosate GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glyphosate GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glyphosate 10V, Positive-QTOFsplash10-00di-1900000000-9e2e1e2c3d550e1e2f432016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glyphosate 20V, Positive-QTOFsplash10-00di-5900000000-3b2b6962b15635ced3892016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glyphosate 40V, Positive-QTOFsplash10-0006-9100000000-b4025906fb95f8003f242016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glyphosate 10V, Negative-QTOFsplash10-014i-2900000000-58452b4bcd6b8bb7a3e62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glyphosate 20V, Negative-QTOFsplash10-05pk-4900000000-f1a94e0b536070bca1b32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glyphosate 40V, Negative-QTOFsplash10-004i-9000000000-2fca5a716fe8dcf28ce82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glyphosate 10V, Positive-QTOFsplash10-0fk9-2900000000-4235f6a48605b6385a432021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glyphosate 20V, Positive-QTOFsplash10-0006-9100000000-e7c071ea723316e801622021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glyphosate 40V, Positive-QTOFsplash10-0006-9000000000-4c75285d0c47e66d71052021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glyphosate 10V, Negative-QTOFsplash10-014i-0900000000-c365c26e7bdb229ca27f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glyphosate 20V, Negative-QTOFsplash10-01t9-9000000000-fd3c272e492f43efc4512021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glyphosate 40V, Negative-QTOFsplash10-004i-9000000000-a5e502a2627af2048a1f2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H 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 NMR1H NMR Spectrum (1D, 200 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 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 NMR13C NMR Spectrum (1D, 400 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 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 NMR1H NMR Spectrum (1D, 700 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 NMR13C NMR Spectrum (1D, 800 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 NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C 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 IDNot Available
KEGG Compound IDC01705
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkGlyphosate
METLIN IDNot Available
PubChem Compound3496
PDB IDNot Available
ChEBI ID27744
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 ]