Showing metabocard for Pentaporphyrin I (BMDB0000839)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:37:20 UTC
Update Date2020-04-22 15:05:33 UTC
BMDB IDBMDB0000839
Secondary Accession Numbers
  • BMDB00839
Metabolite Identification
Common NamePentaporphyrin I
DescriptionPentaporphyrin I 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 Pentaporphyrin I.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(+)-IsoboldineHMDB
2,10-Dimethoxy-6a-aporphine-1,9-diolHMDB
2,10-Dimethoxy-6alpha-aporphine-1,9-diolHMDB
21H,23H-PorphinHMDB
21H,23H-PorphineHMDB
D-IsoboldineHMDB
delta-IsoboldineHMDB
IsoboldineHMDB
PorphineHMDB
ProlmonHMDB
Protoporphyrin disodiumHMDB
Chemical FormulaC20H14N4
Average Molecular Weight310.352
Monoisotopic Molecular Weight310.121846468
IUPAC Name21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene
Traditional Name21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene
CAS Registry Number3019-51-0
SMILES
N1C2=CC=C1\C=C1\C=CC(\C=C3\C=CC(\C=C4/N\C(\C=C4)=C/2)=N3)=N1
InChI Identifier
InChI=1S/C20H14N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-12,21-22H/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-
InChI KeyJZRYQZJSTWVBBD-CEVVSZFKSA-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
logP3.02ALOGPS
logP4.63ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)14.81ChemAxon
pKa (Strongest Basic)5.13ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.36 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity92.46 m³·mol⁻¹ChemAxon
Polarizability34.75 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 (Non-derivatized) - 70eV, Positivesplash10-03di-0009000000-c840e918f6f52a098350View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0009000000-436e5c763ea018a16e83View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0009000000-436e5c763ea018a16e83View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0009000000-58421ad29bd1fc585e5fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-b28534cedcf9900d8448View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0009000000-b28534cedcf9900d8448View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0029000000-f7a2f934fb7fca84713aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-89f88484153e1092dd79View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0009000000-89f88484153e1092dd79View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-0059000000-cae8b41cf5f8d5762556View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0009000000-cace220374bc9ffac2f6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0009000000-cace220374bc9ffac2f6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0092000000-988e7d904ce20d755a33View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0256705
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB112165
KNApSAcK IDNot Available
Chemspider ID60231
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID174230
References
Synthesis ReferenceKametani, Tetsuji; Sugahara, Tokuji; Yagi, Haruhiko; Fukumoto, Keiichiro. Synthesis of heterocyclic compounds. CCCXIV. Biogenetic type syntheses of aporphine alkaloids, isoboldine and glaucine. Tetrahedron (1969), 25(17), 3667-73.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available