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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2020-11-01 18:42:11 UTC
Update Date2022-03-07 03:18:21 UTC
HMDB IDHMDB0240730
Secondary Accession NumbersNone
Metabolite Identification
Common NameMalonylglycine
Descriptionmalonylglycine is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC7H10N2O6
Average Molecular Weight218.165
Monoisotopic Molecular Weight218.05388605
IUPAC Name2-{2-[(carboxymethyl)carbamoyl]acetamido}acetic acid
Traditional Name[2-(carboxymethylcarbamoyl)acetamido]acetic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CNC(=O)CC(=O)NCC(O)=O
InChI Identifier
InChI=1S/C7H10N2O6/c10-4(8-2-6(12)13)1-5(11)9-3-7(14)15/h1-3H2,(H,8,10)(H,9,11)(H,12,13)(H,14,15)
InChI KeyUIDDUAFEZLMYMF-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effectNot Available
Disposition
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-1.4ALOGPS
logP-2.5ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)3.01ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area132.8 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity44.59 m³·mol⁻¹ChemAxon
Polarizability18.79 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]+141.14230932474
DeepCCS[M-H]-137.78930932474
DeepCCS[M-2H]-174.91430932474
DeepCCS[M+Na]+150.45230932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MalonylglycineOC(=O)CNC(=O)CC(=O)NCC(O)=O3325.6Standard polar33892256
MalonylglycineOC(=O)CNC(=O)CC(=O)NCC(O)=O1702.4Standard non polar33892256
MalonylglycineOC(=O)CNC(=O)CC(=O)NCC(O)=O2339.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Malonylglycine,1TMS,isomer #1C[Si](C)(C)OC(=O)CNC(=O)CC(=O)NCC(=O)O2044.2Semi standard non polar33892256
Malonylglycine,1TMS,isomer #2C[Si](C)(C)N(CC(=O)O)C(=O)CC(=O)NCC(=O)O2079.0Semi standard non polar33892256
Malonylglycine,2TMS,isomer #1C[Si](C)(C)OC(=O)CNC(=O)CC(=O)NCC(=O)O[Si](C)(C)C2187.2Semi standard non polar33892256
Malonylglycine,2TMS,isomer #2C[Si](C)(C)OC(=O)CN(C(=O)CC(=O)NCC(=O)O)[Si](C)(C)C2148.6Semi standard non polar33892256
Malonylglycine,2TMS,isomer #3C[Si](C)(C)OC(=O)CNC(=O)CC(=O)N(CC(=O)O)[Si](C)(C)C2142.0Semi standard non polar33892256
Malonylglycine,2TMS,isomer #4C[Si](C)(C)N(CC(=O)O)C(=O)CC(=O)N(CC(=O)O)[Si](C)(C)C2070.2Semi standard non polar33892256
Malonylglycine,3TMS,isomer #1C[Si](C)(C)OC(=O)CNC(=O)CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C2197.0Semi standard non polar33892256
Malonylglycine,3TMS,isomer #1C[Si](C)(C)OC(=O)CNC(=O)CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C2214.7Standard non polar33892256
Malonylglycine,3TMS,isomer #1C[Si](C)(C)OC(=O)CNC(=O)CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C2723.7Standard polar33892256
Malonylglycine,3TMS,isomer #2C[Si](C)(C)OC(=O)CN(C(=O)CC(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C2109.9Semi standard non polar33892256
Malonylglycine,3TMS,isomer #2C[Si](C)(C)OC(=O)CN(C(=O)CC(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C2308.5Standard non polar33892256
Malonylglycine,3TMS,isomer #2C[Si](C)(C)OC(=O)CN(C(=O)CC(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C2753.6Standard polar33892256
Malonylglycine,4TMS,isomer #1C[Si](C)(C)OC(=O)CN(C(=O)CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2168.8Semi standard non polar33892256
Malonylglycine,4TMS,isomer #1C[Si](C)(C)OC(=O)CN(C(=O)CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2256.5Standard non polar33892256
Malonylglycine,4TMS,isomer #1C[Si](C)(C)OC(=O)CN(C(=O)CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2438.0Standard polar33892256
Malonylglycine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CC(=O)NCC(=O)O2328.2Semi standard non polar33892256
Malonylglycine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)CC(=O)NCC(=O)O2333.1Semi standard non polar33892256
Malonylglycine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C2661.8Semi standard non polar33892256
Malonylglycine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C2618.5Semi standard non polar33892256
Malonylglycine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C2608.3Semi standard non polar33892256
Malonylglycine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)CC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C2572.2Semi standard non polar33892256
Malonylglycine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2843.2Semi standard non polar33892256
Malonylglycine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2784.4Standard non polar33892256
Malonylglycine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2932.7Standard polar33892256
Malonylglycine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2796.7Semi standard non polar33892256
Malonylglycine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2819.9Standard non polar33892256
Malonylglycine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2964.0Standard polar33892256
Malonylglycine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3011.3Semi standard non polar33892256
Malonylglycine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2994.0Standard non polar33892256
Malonylglycine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2861.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Malonylglycine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malonylglycine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malonylglycine 10V, Negative-QTOFsplash10-01b9-5950000000-f578c606418079efde8b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malonylglycine 20V, Negative-QTOFsplash10-00di-9300000000-2e55ec59177e3d1ed55f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malonylglycine 40V, Negative-QTOFsplash10-00di-9000000000-573d4ec0161c11398bef2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malonylglycine 10V, Positive-QTOFsplash10-002f-5900000000-15f68e6ab46284dad8492021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malonylglycine 20V, Positive-QTOFsplash10-004i-9500000000-7f72bfbdbf78736f7d7b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malonylglycine 40V, Positive-QTOFsplash10-00di-9000000000-cfb94cf34ed06b17f6912021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal 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 ID19588858
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15909779
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 ReferencesNot Available