Mesohydroxy uroporphyrin III (CHEM035510)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 05:50:07 UTC
Update Date2016-11-09 01:21:19 UTC
Accession NumberCHEM035510
Identification
Common NameMesohydroxy uroporphyrin III
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical 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}propanoateHMDB
Chemical FormulaC40H38N4O17
Average Molecular Mass846.746 g/mol
Monoisotopic Mass846.223 g/mol
CAS Registry Number136466-48-3
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
SMILESOC(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 IdentifierInChI=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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.036 g/LALOGPS
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
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03gi-0000000890-240a345da6d1e6192827Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05o0-0000000930-eba8f5f49e5b469fa163Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-07c6-0000000900-608677ee23cbc9fb53b3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fai-0000000890-efbf33586b72affe5894Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ke9-0000000910-d268bcd377e840035b72Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kdi-0000000900-d0babc4c6fbdb667e0f3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-057r-0000000970-2dda54fa1688d70bd07cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-0000000900-35bcf11d5ffc7a26a51aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6u-0000000900-4547a183803b2629ff9eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-053r-0000000900-53f5b760be9bbf27ea60Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000000900-f6ebd66364f01fdb4ef5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-0000000900-2143ee579af33dc5c8ddSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0003327
FooDB IDFDB023141
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN ID6884
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available