Showing metabocard for Hydroxyacetic acid uroporphyrin III (BMDB0003329)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:03:39 UTC
Update Date2020-04-22 15:12:00 UTC
BMDB IDBMDB0003329
Secondary Accession Numbers
  • BMDB03329
Metabolite Identification
Common NameHydroxyacetic acid uroporphyrin III
DescriptionHydroxyacetic acid uroporphyrin III belongs to the class of organic compounds known as porphyrins. Porphyrins are compounds containing a fundamental skeleton of four pyrrole nuclei united through the alpha-positions by four methine groups to form a macrocyclic structure. Based on a literature review very few articles have been published on Hydroxyacetic acid uroporphyrin III.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Hydroxyacetate uroporphyrin IIIGenerator
3(8-,13 Or 17)-(carboxyhydroxymethyl)-8,13,17(3,13,17-,3,8,17 or 3,8,13)-tris(carboxymethyl)-21H,23H-porphine-2,7,12,18-tetrapropanoateHMDB
3(8-,13 Or 17)-(carboxyhydroxymethyl)-8,13,17(3,13,17-,3,8,17 or 3,8,13)-tris(carboxymethyl)-21H,23H-porphine-2,7,12,18-tetrapropanoic acidHMDB
2-Hydroxy-3-[10,14,19-tris(2-carboxyethyl)-5,9,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoateGenerator, HMDB
Chemical FormulaC40H38N4O17
Average Molecular Weight846.7463
Monoisotopic Molecular Weight846.22319581
IUPAC Name2-hydroxy-3-[10,14,19-tris(2-carboxyethyl)-5,9,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoic acid
Traditional Name2-hydroxy-3-[10,14,19-tris(2-carboxyethyl)-5,9,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoic acid
CAS Registry Number163894-01-7
SMILES
OC(CC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CC(O)=O)=C5CCC(O)=O)C(CC(O)=O)=C4CCC(O)=O)C(CCC(O)=O)=C3CC(O)=O)=C1CC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C40H38N4O17/c45-32(40(60)61)7-19-23(11-39(58)59)31-15-30-21(9-37(54)55)17(2-5-34(48)49)25(42-30)12-24-16(1-4-33(46)47)20(8-36(52)53)28(41-24)13-26-18(3-6-35(50)51)22(10-38(56)57)29(43-26)14-27(19)44-31/h12-15,32,41,44-45H,1-11H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-
InChI KeyJMSQGKJFJCWMLX-PUBUSIHGSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as porphyrins. Porphyrins are compounds containing a fundamental skeleton of four pyrrole nuclei united through the alpha-positions by four methine groups to form a macrocyclic structure.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrapyrroles and derivatives
Sub ClassPorphyrins
Direct ParentPorphyrins
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.38ALOGPS
logP2.64ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)2.98ChemAxon
Physiological Charge-8ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area375.99 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity202.81 m³·mol⁻¹ChemAxon
Polarizability85.56 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03gi-0000000890-19e725674739f16936f4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00lr-0000000930-9eeceac7ecc2a669d3d7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01t9-0000000900-28906a6d451e86c8dc74View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-003r-0000000890-9e649c9893648991ba6dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0000000920-21cf7481d1f87631c108View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053r-1000000900-dbea9c44e05025e61ec5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-003r-0000000940-5b59220a43800aca4fbcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0536-0000000900-5171584a7be66e3c7347View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-1000000900-b17804d6a2899f589282View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000000900-af4b86f3159ae74cb625View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000000900-5a4c53fcbfe4d48ef27fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0000000900-b411a6a2c224d108b8daView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0003329
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023142
KNApSAcK IDNot Available
Chemspider ID35013053
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6886
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available