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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:59:52 UTC
Update Date2021-09-26 22:58:55 UTC
HMDB IDHMDB0248573
Secondary Accession NumbersNone
Metabolite Identification
Common NameArg-gly-asp-ser
Description3-({2-[(2-amino-5-carbamimidamido-1-hydroxypentylidene)amino]-1-hydroxyethylidene}amino)-3-[(1-carboxy-2-hydroxyethyl)-C-hydroxycarbonimidoyl]propanoic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. 3-({2-[(2-amino-5-carbamimidamido-1-hydroxypentylidene)amino]-1-hydroxyethylidene}amino)-3-[(1-carboxy-2-hydroxyethyl)-C-hydroxycarbonimidoyl]propanoic acid is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Arg-gly-asp-ser is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Arg-gly-asp-ser 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
Synonyms
ValueSource
3-({2-[(2-amino-5-carbamimidamido-1-hydroxypentylidene)amino]-1-hydroxyethylidene}amino)-3-[(1-carboxy-2-hydroxyethyl)-C-hydroxycarbonimidoyl]propanoateGenerator
Chemical FormulaC15H27N7O8
Average Molecular Weight433.422
Monoisotopic Molecular Weight433.192110857
IUPAC Name3-(2-{2-amino-5-[(diaminomethylidene)amino]pentanamido}acetamido)-3-[(1-carboxy-2-hydroxyethyl)carbamoyl]propanoic acid
Traditional Name3-(2-{2-amino-5-[(diaminomethylidene)amino]pentanamido}acetamido)-3-[(1-carboxy-2-hydroxyethyl)carbamoyl]propanoic acid
CAS Registry NumberNot Available
SMILES
NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(O)=O)C(=O)NC(CO)C(O)=O
InChI Identifier
InChI=1S/C15H27N7O8/c16-7(2-1-3-19-15(17)18)12(27)20-5-10(24)21-8(4-11(25)26)13(28)22-9(6-23)14(29)30/h7-9,23H,1-6,16H2,(H,20,27)(H,21,24)(H,22,28)(H,25,26)(H,29,30)(H4,17,18,19)
InChI KeyNNRFRJQMBSBXGO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Aspartic acid or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Serine or derivatives
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Beta-hydroxy acid
  • Dicarboxylic acid or derivatives
  • Fatty amide
  • Hydroxy acid
  • N-acyl-amine
  • Fatty acyl
  • Fatty acid
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Amino acid
  • Carboxamide group
  • Guanidine
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Carboxylic acid
  • Amine
  • Alcohol
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Primary alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
Predicted Chromatographic Properties
Spectra
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 IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4649132
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 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 ]