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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:01:50 UTC

Update Date

2021-09-26 23:05:47 UTC

HMDB ID

HMDB0252891

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Glyphosate

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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Roundup	ChEBI
Glyphosic acid	Generator
Glyphosate, disodium salt	MeSH
Glyphosate, dilithium salt	MeSH
Glyphosate, copper (2+) salt	MeSH
Glyphosate, monoammonium salt	MeSH
Glyphosate hydrochloride (2:1)	MeSH
Glyphosate, sodium salt	MeSH
Glyphosate, calcium salt	MeSH
Glyphosate, monosodium salt	MeSH
Glyphosate, calcium salt (1:1)	MeSH
Glyphosate, magnesium salt	MeSH
Glyphosate, zinc salt	MeSH
Gliphosate	MeSH
Glyphosate, magnesium salt (2:1)	MeSH
Glyphosate, monopotassium salt	MeSH
N-(Phosphonomethyl)glycine	MeSH
Yerbimat	MeSH

Chemical Formula

C₃H₈NO₅P

Average Molecular Weight

169.0731

Monoisotopic Molecular Weight

169.014008883

IUPAC Name

2-[(phosphonomethyl)amino]acetic acid

Traditional Name

glyphosate

CAS Registry Number

Not 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 Key

XDDAORKBJWWYJS-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids 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 Framework

Aliphatic acyclic compounds

External Descriptors

glycine derivative (CHEBI:27744 )
phosphonic acid (CHEBI:27744 )
Organophosphorus herbicides (C01705 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.4	ALOGPS
logP	-3.1	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	-0.58	ChemAxon
pKa (Strongest Basic)	6.34	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	106.86 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	31.35 m³·mol⁻¹	ChemAxon
Polarizability	12.98 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	123.36	30932474
DeepCCS	[M-H]-	120.118	30932474
DeepCCS	[M-2H]-	157.038	30932474
DeepCCS	[M+Na]+	132.013	30932474
AllCCS	[M+H]+	136.3	32859911
AllCCS	[M+H-H2O]+	132.5	32859911
AllCCS	[M+NH4]+	139.9	32859911
AllCCS	[M+Na]+	140.9	32859911
AllCCS	[M-H]-	129.5	32859911
AllCCS	[M+Na-2H]-	131.8	32859911
AllCCS	[M+HCOO]-	134.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glyphosate	OC(=O)CNCP(O)(O)=O	2696.6	Standard polar	33892256
Glyphosate	OC(=O)CNCP(O)(O)=O	1525.2	Standard non polar	33892256
Glyphosate	OC(=O)CNCP(O)(O)=O	1702.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glyphosate,2TMS,isomer #1	C[Si](C)(C)OC(=O)CNCP(=O)(O)O[Si](C)(C)C	1770.8	Semi standard non polar	33892256
Glyphosate,2TMS,isomer #1	C[Si](C)(C)OC(=O)CNCP(=O)(O)O[Si](C)(C)C	1672.5	Standard non polar	33892256
Glyphosate,2TMS,isomer #1	C[Si](C)(C)OC(=O)CNCP(=O)(O)O[Si](C)(C)C	2319.0	Standard polar	33892256
Glyphosate,2TMS,isomer #2	C[Si](C)(C)OC(=O)CN(CP(=O)(O)O)[Si](C)(C)C	1769.6	Semi standard non polar	33892256
Glyphosate,2TMS,isomer #2	C[Si](C)(C)OC(=O)CN(CP(=O)(O)O)[Si](C)(C)C	1799.3	Standard non polar	33892256
Glyphosate,2TMS,isomer #2	C[Si](C)(C)OC(=O)CN(CP(=O)(O)O)[Si](C)(C)C	2449.8	Standard polar	33892256
Glyphosate,2TMS,isomer #3	C[Si](C)(C)OP(=O)(CNCC(=O)O)O[Si](C)(C)C	1791.0	Semi standard non polar	33892256
Glyphosate,2TMS,isomer #3	C[Si](C)(C)OP(=O)(CNCC(=O)O)O[Si](C)(C)C	1671.6	Standard non polar	33892256
Glyphosate,2TMS,isomer #3	C[Si](C)(C)OP(=O)(CNCC(=O)O)O[Si](C)(C)C	2140.4	Standard polar	33892256
Glyphosate,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)CN(CC(=O)O)[Si](C)(C)C	1783.7	Semi standard non polar	33892256
Glyphosate,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)CN(CC(=O)O)[Si](C)(C)C	1733.2	Standard non polar	33892256
Glyphosate,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)CN(CC(=O)O)[Si](C)(C)C	2224.0	Standard polar	33892256
Glyphosate,3TMS,isomer #1	C[Si](C)(C)OC(=O)CNCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1790.3	Semi standard non polar	33892256
Glyphosate,3TMS,isomer #1	C[Si](C)(C)OC(=O)CNCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1746.0	Standard non polar	33892256
Glyphosate,3TMS,isomer #1	C[Si](C)(C)OC(=O)CNCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1937.7	Standard polar	33892256
Glyphosate,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN(CP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C	1778.4	Semi standard non polar	33892256
Glyphosate,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN(CP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C	1791.9	Standard non polar	33892256
Glyphosate,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN(CP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C	2064.4	Standard polar	33892256
Glyphosate,3TMS,isomer #3	C[Si](C)(C)OP(=O)(CN(CC(=O)O)[Si](C)(C)C)O[Si](C)(C)C	1789.9	Semi standard non polar	33892256
Glyphosate,3TMS,isomer #3	C[Si](C)(C)OP(=O)(CN(CC(=O)O)[Si](C)(C)C)O[Si](C)(C)C	1791.2	Standard non polar	33892256
Glyphosate,3TMS,isomer #3	C[Si](C)(C)OP(=O)(CN(CC(=O)O)[Si](C)(C)C)O[Si](C)(C)C	1942.4	Standard polar	33892256
Glyphosate,4TMS,isomer #1	C[Si](C)(C)OC(=O)CN(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	1795.6	Semi standard non polar	33892256
Glyphosate,4TMS,isomer #1	C[Si](C)(C)OC(=O)CN(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	1844.6	Standard non polar	33892256
Glyphosate,4TMS,isomer #1	C[Si](C)(C)OC(=O)CN(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	1871.7	Standard polar	33892256
Glyphosate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNCP(=O)(O)O[Si](C)(C)C(C)(C)C	2185.8	Semi standard non polar	33892256
Glyphosate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNCP(=O)(O)O[Si](C)(C)C(C)(C)C	2114.3	Standard non polar	33892256
Glyphosate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNCP(=O)(O)O[Si](C)(C)C(C)(C)C	2503.0	Standard polar	33892256
Glyphosate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(CP(=O)(O)O)[Si](C)(C)C(C)(C)C	2241.0	Semi standard non polar	33892256
Glyphosate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(CP(=O)(O)O)[Si](C)(C)C(C)(C)C	2229.1	Standard non polar	33892256
Glyphosate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(CP(=O)(O)O)[Si](C)(C)C(C)(C)C	2613.5	Standard polar	33892256
Glyphosate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(CNCC(=O)O)O[Si](C)(C)C(C)(C)C	2230.9	Semi standard non polar	33892256
Glyphosate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(CNCC(=O)O)O[Si](C)(C)C(C)(C)C	2086.2	Standard non polar	33892256
Glyphosate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(CNCC(=O)O)O[Si](C)(C)C(C)(C)C	2342.5	Standard polar	33892256
Glyphosate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)CN(CC(=O)O)[Si](C)(C)C(C)(C)C	2249.2	Semi standard non polar	33892256
Glyphosate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)CN(CC(=O)O)[Si](C)(C)C(C)(C)C	2156.1	Standard non polar	33892256
Glyphosate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)CN(CC(=O)O)[Si](C)(C)C(C)(C)C	2446.1	Standard polar	33892256
Glyphosate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2406.3	Semi standard non polar	33892256
Glyphosate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2308.2	Standard non polar	33892256
Glyphosate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2277.8	Standard polar	33892256
Glyphosate,3TBDMS,isomer #2	CC(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)C	2424.6	Semi standard non polar	33892256
Glyphosate,3TBDMS,isomer #2	CC(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)C	2397.0	Standard non polar	33892256
Glyphosate,3TBDMS,isomer #2	CC(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)C	2393.2	Standard polar	33892256
Glyphosate,3TBDMS,isomer #3	CC(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)C	2445.5	Semi standard non polar	33892256
Glyphosate,3TBDMS,isomer #3	CC(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)C	2368.7	Standard non polar	33892256
Glyphosate,3TBDMS,isomer #3	CC(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)C	2301.4	Standard polar	33892256
Glyphosate,4TBDMS,isomer #1	CC(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)C	2612.1	Semi standard non polar	33892256
Glyphosate,4TBDMS,isomer #1	CC(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)C	2535.0	Standard non polar	33892256
Glyphosate,4TBDMS,isomer #1	CC(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)C	2319.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glyphosate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-9500000000-2ce90a2baee546ee5225	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glyphosate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glyphosate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glyphosate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glyphosate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glyphosate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glyphosate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glyphosate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyphosate 10V, Positive-QTOF	splash10-00di-1900000000-9e2e1e2c3d550e1e2f43	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyphosate 20V, Positive-QTOF	splash10-00di-5900000000-3b2b6962b15635ced389	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyphosate 40V, Positive-QTOF	splash10-0006-9100000000-b4025906fb95f8003f24	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyphosate 10V, Negative-QTOF	splash10-014i-2900000000-58452b4bcd6b8bb7a3e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyphosate 20V, Negative-QTOF	splash10-05pk-4900000000-f1a94e0b536070bca1b3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyphosate 40V, Negative-QTOF	splash10-004i-9000000000-2fca5a716fe8dcf28ce8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyphosate 10V, Positive-QTOF	splash10-0fk9-2900000000-4235f6a48605b6385a43	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyphosate 20V, Positive-QTOF	splash10-0006-9100000000-e7c071ea723316e80162	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyphosate 40V, Positive-QTOF	splash10-0006-9000000000-4c75285d0c47e66d7105	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyphosate 10V, Negative-QTOF	splash10-014i-0900000000-c365c26e7bdb229ca27f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyphosate 20V, Negative-QTOF	splash10-01t9-9000000000-fd3c272e492f43efc451	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyphosate 40V, Negative-QTOF	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C01705

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Glyphosate

METLIN ID

Not Available

PubChem Compound

3496

PDB ID

Not Available

ChEBI ID

27744

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Glyphosate (HMDB0252891)

MOL for HMDB0252891 (Glyphosate)

3D MOL for HMDB0252891 (Glyphosate)

3D SDF for HMDB0252891 (Glyphosate)

3D-SDF for HMDB0252891 (Glyphosate)

PDB for HMDB0252891 (Glyphosate)

3D PDB for HMDB0252891 (Glyphosate)

SMILES for HMDB0252891 (Glyphosate)

INCHI for HMDB0252891 (Glyphosate)

Structure for HMDB0252891 (Glyphosate)

3D Structure for HMDB0252891 (Glyphosate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra