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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:04:38 UTC
Update Date2021-09-26 22:57:52 UTC
HMDB IDHMDB0247924
Secondary Accession NumbersNone
Metabolite Identification
Common NameAcetyl-arginyl-glycyl-aspartyl-serinamide
DescriptionAcetyl-arginyl-glycyl-aspartyl-serinamide 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. Based on a literature review very few articles have been published on Acetyl-arginyl-glycyl-aspartyl-serinamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Acetyl-arginyl-glycyl-aspartyl-serinamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Acetyl-arginyl-glycyl-aspartyl-serinamide 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-({5-carbamimidamido-1-hydroxy-2-[(1-hydroxyethylidene)amino]pentylidene}amino)-1-hydroxyethylidene]amino}-3-{[2-hydroxy-1-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}propanoateHMDB
Chemical FormulaC17H30N8O8
Average Molecular Weight474.475
Monoisotopic Molecular Weight474.218659958
IUPAC Name3-[(1-carbamoyl-2-hydroxyethyl)carbamoyl]-3-(2-{5-[(diaminomethylidene)amino]-2-acetamidopentanamido}acetamido)propanoic acid
Traditional Name3-[(1-carbamoyl-2-hydroxyethyl)carbamoyl]-3-(2-{5-[(diaminomethylidene)amino]-2-acetamidopentanamido}acetamido)propanoic acid
CAS Registry NumberNot Available
SMILES
CC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(O)=O)C(=O)NC(CO)C(N)=O
InChI Identifier
InChI=1S/C17H30N8O8/c1-8(27)23-9(3-2-4-21-17(19)20)15(32)22-6-12(28)24-10(5-13(29)30)16(33)25-11(7-26)14(18)31/h9-11,26H,2-7H2,1H3,(H2,18,31)(H,22,32)(H,23,27)(H,24,28)(H,25,33)(H,29,30)(H4,19,20,21)
InChI KeyGFOJSWCCTWFSJD-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 or derivatives
  • Alpha-amino acid amide
  • Serine or derivatives
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Fatty acyl
  • Fatty acid
  • Fatty amide
  • N-acyl-amine
  • Acetamide
  • Carboxamide group
  • Guanidine
  • Secondary carboxylic acid amide
  • Primary carboxylic acid amide
  • Carboxylic acid
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Monocarboxylic acid or derivatives
  • Carboximidamide
  • Organic nitrogen compound
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxygen compound
  • Organic oxide
  • Primary alcohol
  • Organonitrogen compound
  • Organooxygen compound
  • 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 ID20100091
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21155473
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 ]