Showing metabocard for Heptacarboxylporphyrin I (BMDB0000737)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:35:45 UTC
Update Date2020-05-11 20:21:28 UTC
BMDB IDBMDB0000737
Secondary Accession Numbers
  • BMDB00737
Metabolite Identification
Common NameHeptacarboxylporphyrin I
DescriptionHeptacarboxylporphyrin I, also known as heptaporphyrin, 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. Heptacarboxylporphyrin I, with regard to humans, has been found to be associated with several diseases such as porphyria cutanea tarda, liver disease, acute intermittent porphyria, and variegate porphyria; heptacarboxylporphyrin I has also been linked to the inborn metabolic disorder hereditary coproporphyria. Based on a literature review a small amount of articles have been published on Heptacarboxylporphyrin I.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Heptacarboxylic acid porphyrin IHMDB
HeptaporphyrinHMDB
3-[9,14,19-Tris(2-carboxyethyl)-10,15,20-tris(carboxymethyl)-5-methyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoateHMDB
Chemical FormulaC39H38N4O14
Average Molecular Weight786.7374
Monoisotopic Molecular Weight786.238451944
IUPAC Name3-[9,14,19-tris(2-carboxyethyl)-10,15,20-tris(carboxymethyl)-5-methyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid
Traditional Name3-[9,14,19-tris(2-carboxyethyl)-10,15,20-tris(carboxymethyl)-5-methyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid
CAS Registry Number65406-45-3
SMILES
CC1=C(CCC(O)=O)\C2=C\C3=C(CC(O)=O)C(CCC(O)=O)=C(N3)\C=C3/N=C(/C=C4\N\C(=C/C1=N2)C(CCC(O)=O)=C4CC(O)=O)C(CCC(O)=O)=C3CC(O)=O
InChI Identifier
InChI=1S/C39H38N4O14/c1-17-18(2-6-33(44)45)26-14-30-23(11-38(54)55)20(4-8-35(48)49)28(42-30)16-32-24(12-39(56)57)21(5-9-36(50)51)29(43-32)15-31-22(10-37(52)53)19(3-7-34(46)47)27(41-31)13-25(17)40-26/h13-16,41-42H,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-,27-13-,28-16-,29-15-,30-14-,31-15-,32-16-
InChI KeyGWTVAIDNCPVMLP-YBWGHNILSA-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
  • Mitochondria
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point208 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.17ALOGPS
logP2.87ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)3.23ChemAxon
pKa (Strongest Basic)5.15ChemAxon
Physiological Charge-7ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area318.46 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity195.06 m³·mol⁻¹ChemAxon
Polarizability82.37 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-0000000900-1a5659367722a3b91d07View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-0000002900-85dfdd282818a628f93aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053r-0000009700-49b4b052511c4ae6e5abView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00xu-0000000900-ab85973f83598078c240View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0000001900-1a9755eb8354eff16f28View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-2000000900-453451d4dc4aab7fd692View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00xs-0000002900-7fb9688f9c1ee33b1308View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00aj-0000009600-c6f4c536d4eb7fbe2584View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-003s-0000009500-95d5d3990319dc7e8707View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00dj-0000006900-3a85eeb4b06df50b7894View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006t-0000009700-fa3a78fcf7166dc4eeb0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kb-0000009100-6f56ce92b761bddef4bdView in MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Mitochondria
Biospecimen Locations
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
LiverExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0000737
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022214
KNApSAcK IDNot Available
Chemspider ID13628138
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5705
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID89912
References
Synthesis ReferenceRinguet, Michel; Pottier, Roy H.; Kennedy, James C. Preparation of porphyrin amides as photosensitizing neoplasm inhibitors. PCT Int. Appl. (1992), 35 pp.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available