Showing metabocard for Uroporphyrin II (BMDB0000869)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:37:47 UTC
Update Date2020-04-22 15:05:41 UTC
BMDB IDBMDB0000869
Secondary Accession Numbers
  • BMDB00869
Metabolite Identification
Common NameUroporphyrin II
DescriptionUroporphyrin II 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 a significant number of articles have been published on Uroporphyrin II.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Isouroporphyrin (II) octamethyl esterHMDB
Uroporphyrin I octamethyl esterHMDB
Methyl 9,19-bis(2-methoxy-2-oxoethyl)-5,10,14,15,20-pentakis(3-methoxy-3-oxopropyl)-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-undecaene-4-carboxylic acidHMDB
Chemical FormulaC48H54N4O16
Average Molecular Weight942.9596
Monoisotopic Molecular Weight942.3534817
IUPAC Namemethyl 9,19-bis(2-methoxy-2-oxoethyl)-5,10,14,15,20-pentakis(3-methoxy-3-oxopropyl)-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-undecaene-4-carboxylate
Traditional Nameuroporphyrin II
CAS Registry Number531-42-0
SMILES
COC(=O)CCC1=C(CCC(=O)OC)/C2=C/C3=N/C(=C\C4=C(C(=O)OC)C(CCC(=O)OC)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(=O)OC)=C4CC(=O)OC)/C(CCC(=O)OC)=C3CC(=O)OC
InChI Identifier
InChI=1S/C48H54N4O16/c1-61-40(53)14-9-25-26(10-15-41(54)62-2)33-22-37-31(20-46(59)67-7)28(12-17-43(56)64-4)35(51-37)24-39-47(48(60)68-8)29(13-18-44(57)65-5)36(52-39)23-38-30(19-45(58)66-6)27(11-16-42(55)63-3)34(50-38)21-32(25)49-33/h21-24,49,52H,9-20H2,1-8H3/b32-21-,33-22-,34-21-,35-24-,36-23-,37-22-,38-23-,39-24-
InChI KeyJXFYRPWVBHUVFB-BGKHBZPASA-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
logP2.91ALOGPS
logP5.34ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)10.87ChemAxon
pKa (Strongest Basic)4.76ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area267.76 ŲChemAxon
Rotatable Bond Count28ChemAxon
Refractivity240.02 m³·mol⁻¹ChemAxon
Polarizability102.6 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, Positivesplash10-03fr-0000000096-a928397c25424ae241c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05qi-0000000091-b4d6d121e7b31a5e9f36View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-0000000090-517b06f58650cbfd00abView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a7i-0000000098-35d787e1d1483933fc7bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0059-0000000092-4ddf070c250620e5ea59View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01u0-0000000094-30d9925cac75c2221019View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000000090-b727d53615120b62028cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ug0-0000000090-77aadcd1d8871c2aa591View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zmi-0000000190-c88262c13df96cdf9ee2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000293-0ffa1b0f6112c5f83736View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000b-0000000590-f1226455ce044e36d3cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01pt-1000000290-59b570ec2fcda1babcc0View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0000869
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022291
KNApSAcK IDNot Available
Chemspider ID4575518
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5830
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceArsenault, G. P.; Bullock, E.; MacDonald, S. F. Pyrromethanes and porphyrins therefrom. Journal of the American Chemical Society (1960), 82 4384-9.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available