Showing metabocard for Pseudouroporphyrin (BMDB0000815)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:37:00 UTC
Update Date2020-04-22 15:05:27 UTC
BMDB IDBMDB0000815
Secondary Accession Numbers
  • BMDB00815
Metabolite Identification
Common NamePseudouroporphyrin
DescriptionPseudouroporphyrin, also known as phyriaporphyrin, 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 Pseudouroporphyrin.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
21H,23H-Porphine-2,3,7,8,12,13,17-heptacarboxylateHMDB
21H,23H-Porphine-2,3,7,8,12,13,17-heptacarboxylic acidHMDB
3,8,13-Tris(carboxymethyl)-17-methyl-2,7,12,18-porphinetetrapropionateHMDB
3,8,13-Tris(carboxymethyl)-17-methyl-2,7,12,18-porphinetetrapropionic acidHMDB
Heptacarboxylic porphyrin: 3,8,13-tris(carboxymethyl)-17-methyl-21H,23H-porphine-2,7,12,18-tetrapropanoateHMDB
Heptacarboxylic porphyrin: 3,8,13-tris(carboxymethyl)-17-methyl-21H,23H-porphine-2,7,12,18-tetrapropanoic acidHMDB
PhyriaporphyrinHMDB
3-[10,15,20-Tris(2-carboxyethyl)-9,14,19-tris(carboxymethyl)-5-methyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoateHMDB
Chemical FormulaC39H38N4O14
Average Molecular Weight786.7374
Monoisotopic Molecular Weight786.238451944
IUPAC Name3-[9,15,19-tris(2-carboxyethyl)-5,10,20-tris(carboxymethyl)-14-methyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoic acid
Traditional Name3-[9,15,19-tris(2-carboxyethyl)-5,10,20-tris(carboxymethyl)-14-methyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoic acid
CAS Registry Number25744-38-1
SMILES
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(CC(O)=O)=C3CCC(O)=O)=C1CCC(O)=O
InChI Identifier
InChI=1S/C39H38N4O14/c1-17-18(2-6-33(44)45)26-14-27-20(4-8-35(48)49)23(11-38(54)55)31(42-27)16-29-21(5-9-36(50)51)24(12-39(56)57)32(43-29)15-28-19(3-7-34(46)47)22(10-37(52)53)30(41-28)13-25(17)40-26/h13-16,40,43H,2-12H2,1H3,(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)/b25-13-,26-14-,27-14-,28-15-,29-16-,30-13-,31-16-,32-15-
InChI KeyQNZLBNVYKHQNCQ-PKXAPQLQSA-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
  • Cytoplasm
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.13ALOGPS
logP2.91ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)3.2ChemAxon
pKa (Strongest Basic)5.13ChemAxon
Physiological Charge-7ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area318.46 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity195.06 m³·mol⁻¹ChemAxon
Polarizability82.6 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_8) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_9) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-106r-0000000900-5f02404e27194e023728View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fs-0000002900-94a42c1c3c8c4e60e68aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053s-0000009700-f3fa74f52ac07a4406b7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00xu-0000001900-17c885756ed1506e3c8bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0000002900-0b78b8f94f9aa3aaa643View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-1000000900-f1171e152375c656776bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gk9-0000000900-784a302aed2ecbd1489bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001j-0000009400-55ae2462df23f15e36dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-1000009400-8d8336b76e4e37843ae4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-006t-0000009500-6fc203cea93ada59acdeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0000009200-575e0b749f1fd3e35776View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0000009200-f700a8deb458fa767cf3View in MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0000815
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022262
KNApSAcK IDNot Available
Chemspider ID17216012
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5779
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis Referencedel C. Batlle, Alcira M.; Grinstein, Moises. Porphyrin biosynthesis. I. Erythrocyte preparations. Biochimica et Biophysica Acta, General Subjects (1964), 82(1), 1-12.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available