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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 10:26:34 UTC
Update Date2021-09-26 23:05:10 UTC
HMDB IDHMDB0252527
Secondary Accession NumbersNone
Metabolite Identification
Common NameFura-PE3
DescriptionFura-PE3, also known as PE3 compound, belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. Based on a literature review very few articles have been published on Fura-PE3. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fura-pe3 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fura-PE3 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-{6-[bis(carboxymethyl)amino]-5-(2-{2-[bis(carboxymethyl)amino]-5-{3-[4-(carboxymethyl)piperazin-1-yl]-3-oxopropyl}phenoxy}ethoxy)-1-benzofuran-2-yl}-1,3-oxazole-5-carboxylateHMDB
PE3 compoundHMDB
Chemical FormulaC37H39N5O17
Average Molecular Weight825.737
Monoisotopic Molecular Weight825.234094816
IUPAC Name2-{6-[bis(carboxymethyl)amino]-5-(2-{2-[bis(carboxymethyl)amino]-5-{3-[4-(carboxymethyl)piperazin-1-yl]-3-oxopropyl}phenoxy}ethoxy)-1-benzofuran-2-yl}-1,3-oxazole-5-carboxylic acid
Traditional Name2-{6-[bis(carboxymethyl)amino]-5-(2-{2-[bis(carboxymethyl)amino]-5-{3-[4-(carboxymethyl)piperazin-1-yl]-3-oxopropyl}phenoxy}ethoxy)-1-benzofuran-2-yl}-1,3-oxazole-5-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CN(CC(O)=O)C1=C(OCCOC2=C(C=C3OC(=CC3=C2)C2=NC=C(O2)C(O)=O)N(CC(O)=O)CC(O)=O)C=C(CCC(=O)N2CCN(CC(O)=O)CC2)C=C1
InChI Identifier
InChI=1S/C37H39N5O17/c43-30(40-7-5-39(6-8-40)16-31(44)45)4-2-21-1-3-23(41(17-32(46)47)18-33(48)49)26(11-21)56-9-10-57-27-12-22-13-28(36-38-15-29(59-36)37(54)55)58-25(22)14-24(27)42(19-34(50)51)20-35(52)53/h1,3,11-15H,2,4-10,16-20H2,(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)
InChI KeyRPRUGAGGOHMOHV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassPentacarboxylic acids and derivatives
Direct ParentPentacarboxylic acids and derivatives
Alternative Parents
Substituents
  • Pentacarboxylic acid or derivatives
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • Aminophenyl ether
  • Benzofuran
  • Phenoxy compound
  • Phenol ether
  • Tertiary aliphatic/aromatic amine
  • Dialkylarylamine
  • Aniline or substituted anilines
  • 2,5-disubstituted 1,3-oxazole
  • N-alkylpiperazine
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • 1,4-diazinane
  • Benzenoid
  • Piperazine
  • Heteroaromatic compound
  • Azole
  • Furan
  • Oxazole
  • Tertiary carboxylic acid amide
  • Tertiary amine
  • Amino acid
  • Carboxamide group
  • Tertiary aliphatic amine
  • Amino acid or derivatives
  • Oxacycle
  • Azacycle
  • Ether
  • Organoheterocyclic compound
  • Carboxylic acid
  • Organooxygen compound
  • Amine
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Carbonyl group
  • Organonitrogen compound
  • Organic nitrogen compound
  • 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
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 ID3301660
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4087149
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 ]