Showing metabocard for Dehydroisocoproporphyrinogen (BMDB0002242)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:53:06 UTC
Update Date2020-04-22 15:10:21 UTC
BMDB IDBMDB0002242
Secondary Accession Numbers
  • BMDB02242
Metabolite Identification
Common NameDehydroisocoproporphyrinogen
DescriptionDehydroisocoproporphyrinogen 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 Dehydroisocoproporphyrinogen.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-(Carboxymethyl)-12-ethenyl-8,13,17-trimethyl-21H,23H-porphine-2,7,18-tripropanoateHMDB
3-(Carboxymethyl)-12-ethenyl-8,13,17-trimethyl-21H,23H-porphine-2,7,18-tripropanoic acidHMDB
DehydroisocoproporphyrinHMDB
3-[15,20-Bis(2-carboxyethyl)-19-(carboxymethyl)-10-ethenyl-5,9,14-trimethyl-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-undecaen-4-yl]propanoateGenerator, HMDB
Chemical FormulaC36H36N4O8
Average Molecular Weight652.693
Monoisotopic Molecular Weight652.253314148
IUPAC Name3-[15,20-bis(2-carboxyethyl)-19-(carboxymethyl)-10-ethenyl-5,9,14-trimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoic acid
Traditional Namedehydroisocoproporphyrinogen
CAS Registry Number86154-18-9
SMILES
CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(C)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(C)=C4C=C)/C(CC(O)=O)=C3CCC(O)=O
InChI Identifier
InChI=1S/C36H36N4O8/c1-5-20-17(2)25-13-26-18(3)21(6-9-33(41)42)29(38-26)15-31-23(8-11-35(45)46)24(12-36(47)48)32(40-31)16-30-22(7-10-34(43)44)19(4)27(39-30)14-28(20)37-25/h5,13-16,38-39H,1,6-12H2,2-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-13-,27-14-,28-14-,29-15-,30-16-,31-15-,32-16-
InChI KeyJDRJCEDEXKHHDY-TXUIXYGZSA-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
logP2.52ALOGPS
logP4.82ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)3.41ChemAxon
pKa (Strongest Basic)5.07ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area206.56 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity176.3 m³·mol⁻¹ChemAxon
Polarizability71.39 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0002242
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022925
KNApSAcK IDNot Available
Chemspider ID30776551
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6570
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available