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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 10:47:16 UTC
Update Date2021-09-26 23:05:34 UTC
HMDB IDHMDB0252756
Secondary Accession NumbersNone
Metabolite Identification
Common NameGlutamyl-glycyl-lysyl-arginyl-prolyl-tryptophyl-isoleucyl-leucyl
DescriptionGlutamyl-glycyl-lysyl-arginyl-prolyl-tryptophyl-isoleucyl-leucyl, also known as glu-gly-lys-arg-pro-TRP-ile-leu or xenopsin, 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 Glutamyl-glycyl-lysyl-arginyl-prolyl-tryptophyl-isoleucyl-leucyl. This compound has been identified in human blood as reported by (PMID: 31557052 ). Glutamyl-glycyl-lysyl-arginyl-prolyl-tryptophyl-isoleucyl-leucyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Glutamyl-glycyl-lysyl-arginyl-prolyl-tryptophyl-isoleucyl-leucyl 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
2-{[2-({2-[({1-[2-({6-amino-1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl)methylidene]amino}ethylidene)amino]hexylidene}amino)-5-carbamimidamidopentanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene}amino)-1-hydroxy-3-methylpentylidene]amino}-4-methylpentanoateHMDB
Glu-gly-lys-arg-pro-TRP-ile-leuHMDB
XenopsinMeSH
Chemical FormulaC47H73N13O10
Average Molecular Weight980.182
Monoisotopic Molecular Weight979.560335603
IUPAC Name2-{2-[2-({1-[2-(6-amino-2-{2-[(5-oxopyrrolidin-2-yl)formamido]acetamido}hexanamido)-5-[(diaminomethylidene)amino]pentanoyl]pyrrolidin-2-yl}formamido)-3-(1H-indol-3-yl)propanamido]-3-methylpentanamido}-4-methylpentanoic acid
Traditional Name2-{2-[2-({1-[2-(6-amino-2-{2-[(5-oxopyrrolidin-2-yl)formamido]acetamido}hexanamido)-5-[(diaminomethylidene)amino]pentanoyl]pyrrolidin-2-yl}formamido)-3-(1H-indol-3-yl)propanamido]-3-methylpentanamido}-4-methylpentanoic acid
CAS Registry NumberNot Available
SMILES
CCC(C)C(NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)CNC(=O)C1CCC(=O)N1)C(=O)NC(CC(C)C)C(O)=O
InChI Identifier
InChI=1S/C47H73N13O10/c1-5-27(4)39(44(67)58-35(46(69)70)22-26(2)3)59-42(65)34(23-28-24-52-30-13-7-6-12-29(28)30)57-43(66)36-16-11-21-60(36)45(68)33(15-10-20-51-47(49)50)56-41(64)31(14-8-9-19-48)55-38(62)25-53-40(63)32-17-18-37(61)54-32/h6-7,12-13,24,26-27,31-36,39,52H,5,8-11,14-23,25,48H2,1-4H3,(H,53,63)(H,54,61)(H,55,62)(H,56,64)(H,57,66)(H,58,67)(H,59,65)(H,69,70)(H4,49,50,51)
InChI KeyVVZLRNZUCNGJQY-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
  • Leucine or derivatives
  • Isoleucine or derivatives
  • Proline or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Triptan
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • 3-alkylindole
  • Indole
  • Indole or derivatives
  • N-acylpyrrolidine
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine-2-carboxamide
  • Benzenoid
  • N-acyl-amine
  • Fatty acyl
  • Fatty amide
  • Substituted pyrrole
  • Pyrrolidone
  • 2-pyrrolidone
  • Heteroaromatic compound
  • Pyrrole
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Amino acid or derivatives
  • Guanidine
  • Lactam
  • Carboxamide group
  • Amino acid
  • Secondary carboxylic acid amide
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organoheterocyclic compound
  • Carboximidamide
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Primary amine
  • Organic oxygen compound
  • Amine
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-329.03330932474
DeepCCS[M+Na]+303.46530932474

Predicted Kovats Retention Indices

Not Available
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 ID2570473
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3323004
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 ]