Showing metabocard for Suberylglycine (BMDB0000953)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:39:05 UTC
Update Date2020-04-22 15:06:06 UTC
BMDB IDBMDB0000953
Secondary Accession Numbers
  • BMDB00953
Metabolite Identification
Common NameSuberylglycine
DescriptionSuberylglycine belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Suberylglycine is an extremely weak basic (essentially neutral) compound (based on its pKa). Suberylglycine, with regard to humans, has been linked to several inborn metabolic disorders including medium chain acyl-coa dehydrogenase deficiency and propionic acidemia.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
SuberylglycinHMDB
7-[(Carboxymethyl)-C-hydroxycarbonimidoyl]heptanoateHMDB
SuberylglycineMeSH
Chemical FormulaC10H17NO5
Average Molecular Weight231.2457
Monoisotopic Molecular Weight231.110672659
IUPAC Name7-[(carboxymethyl)carbamoyl]heptanoic acid
Traditional Name7-(carboxymethylcarbamoyl)heptanoic acid
CAS Registry Number60317-54-6
SMILES
OC(=O)CCCCCCC(=O)NCC(O)=O
InChI Identifier
InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
InChI KeyHXATVKDSYDWTCX-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-alpha amino acids
Alternative Parents
Substituents
  • N-acyl-alpha-amino acid
  • Medium-chain fatty acid
  • Amino fatty acid
  • Dicarboxylic acid or derivatives
  • Fatty amide
  • Fatty acyl
  • Fatty acid
  • N-acyl-amine
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.32ALOGPS
logP0.27ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)3.91ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area103.7 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity54.74 m³·mol⁻¹ChemAxon
Polarizability23.96 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fki-5900000000-d8bdec7b825bfcdae671View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0079-9372000000-042eee51859aad93b7c9View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_2_2) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_2_3) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-03di-0980000000-4eb03758ab16069cd697View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-053r-9100000000-45599b39ba56ed1dbf68View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0a4i-9000000000-60582ebad737b564619aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-00di-9200000000-b9751ab3dc3090485353View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-b491fb926b44345e3ab1View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-001i-3290000000-f864e3f27fa30fe2f93fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0cdr-1920000000-4b7f4b02e1f8054d8a7eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0cdr-2930000000-0768339e1f9a2f7823edView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-2f8123a3a79efd4131feView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-053r-9500000000-a98ac800d1bf1e9ef450View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-f5c9fa8ed6220d2b1fa7View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-053r-9700000000-c37f5c0518cb9f46fad5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-3590000000-a5390db1a156d67988d7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-9610000000-91492ad2c4390d7ef68bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-9100000000-944ad13429ca8576fbccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0290000000-fc2161e02f12ea2a8c6aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06zi-5970000000-0e99e032d8c859237e5eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-9100000000-9944e8a5883f8b71a8f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-1090000000-e804bd40e5e3352dc53bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9740000000-4a21c4038df64cbcf061View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-284aeb654928fe9a314dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-003r-6390000000-c33d2bf0850eb0da350bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05rr-9500000000-deb034db17fb88d153fbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053r-9000000000-fd26d3cdb072cd0ab582View in MoNA
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)Not AvailableView in JSpectraViewer
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Not AvailableView in JSpectraViewer
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0000953
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022336
KNApSAcK IDNot Available
Chemspider ID4956295
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5899
PubChem Compound6453952
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceGregersen, Niels; Gron, Ida; Rasmussen, Karsten; Kolvraa, Steen. Gas chromatographic mass spectrometric identification of N-dicarboxylmonoglycines. Biomedical Mass Spectrometry (1978), 5(1), 80-3.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available