Showing metabocard for Mesohydroxy uroporphyrin III (BMDB0003327)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:03:38 UTC
Update Date2020-04-22 15:11:59 UTC
BMDB IDBMDB0003327
Secondary Accession Numbers
  • BMDB03327
Metabolite Identification
Common NameMesohydroxy uroporphyrin III
DescriptionMesohydroxy 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 Mesohydroxy uroporphyrin III.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3,8,13,17-Tetrakis(carboxymethyl)-5(10-,15 or 20)-hydroxy-21H,23H-porphine-2,7,12,18-tetrapropanoateHMDB
3,8,13,17-Tetrakis(carboxymethyl)-5(10-,15 or 20)-hydroxy-21H,23H-porphine-2,7,12,18-tetrapropanoic acidHMDB
3-{10-[carboxy(hydroxy)methyl]-9,14,20-tris(2-carboxyethyl)-5,15,19-tris(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl}propanoateGenerator, HMDB
Chemical FormulaC40H38N4O17
Average Molecular Weight846.7463
Monoisotopic Molecular Weight846.22319581
IUPAC Name3-{5-[carboxy(hydroxy)methyl]-9,15,19-tris(2-carboxyethyl)-10,14,20-tris(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaen-4-yl}propanoic acid
Traditional Name3-{5-[carboxy(hydroxy)methyl]-9,15,19-tris(2-carboxyethyl)-10,14,20-tris(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaen-4-yl}propanoic acid
CAS Registry Number136466-48-3
SMILES
OC(C(O)=O)C1=C2NC(\C=C3/N=C(/C=C4\N=C(\C=C5/N\C(=C/2)C(CCC(O)=O)=C5CC(O)=O)C(CC(O)=O)=C4CCC(O)=O)C(CCC(O)=O)=C3CC(O)=O)=C1CCC(O)=O
InChI Identifier
InChI=1S/C40H38N4O17/c45-31(46)5-1-16-20(9-35(53)54)27-13-26-19(4-8-34(51)52)38(39(59)40(60)61)30(44-26)15-25-18(3-7-33(49)50)22(11-37(57)58)29(43-25)14-28-21(10-36(55)56)17(2-6-32(47)48)24(42-28)12-23(16)41-27/h12-15,39,43-44,59H,1-11H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,60,61)/b23-12-,24-12-,25-15-,26-13-,27-13-,28-14-,29-14-,30-15-
InChI KeyYJTWTRZGXOUSMM-FMHKYKDHSA-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
logP0.43ALOGPS
logP2.8ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)2.98ChemAxon
Physiological Charge-8ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area375.99 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity202.66 m³·mol⁻¹ChemAxon
Polarizability86 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-0000000890-240a345da6d1e6192827View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05o0-0000000930-eba8f5f49e5b469fa163View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-07c6-0000000900-608677ee23cbc9fb53b3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fai-0000000890-efbf33586b72affe5894View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ke9-0000000910-d268bcd377e840035b72View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kdi-0000000900-d0babc4c6fbdb667e0f3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-057r-0000000970-2dda54fa1688d70bd07cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-0000000900-35bcf11d5ffc7a26a51aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6u-0000000900-4547a183803b2629ff9eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-053r-0000000900-53f5b760be9bbf27ea60View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000000900-f6ebd66364f01fdb4ef5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-0000000900-2143ee579af33dc5c8ddView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0003327
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023141
KNApSAcK IDNot Available
Chemspider ID35013052
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6884
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available