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Bovine Metabolome Database



Showing metabocard for Heptacarboxylporphyrin III (BMDB01956)

Legend: metabolite field enzyme field

Version 1.0
Creation Date 2006-05-22 15:17:29
Update Date 2009-05-05 20:58:59
Accession Number BMDB01956
Common Name Heptacarboxylporphyrin III
Description A bile product that arises from the conversion of Heptacarboxylporphyrinogen III to Heptacarboxylporphyrin III by porphyrinogen carboxy-lyase (EC 4.1.1.37).
Synonyms
  1. Heptacarboxylic acid prophyrin III
  2. Heptacarboxyporphyrin III
Chemical IUPAC Name 3,8,13-tris(2-methoxy-2-oxoethyl)-17-methyl-21H,23H-Porphine-2,7,12,18-tetrapropanoic acid
Chemical Formula C40H40N4O14
Chemical Structure Structure
Chemical Taxonomy
Kingdom
  • Organic
Super Class
  • Heterocyclic molecules
Class
  • Porphyrins
Sub Class
  • Miscellaneous porphyrins
Family
  • Mammalian_Metabolite
Species
  • carboxylic acid; aromatic compound; heterocyclic compound
Biofunction
Application
Source
  • Endogenous
Average Molecular Weight 800.764
Monoisotopic Molecular Weight 800.254089
Isomeric SMILES CC1=C2NC(/C=C3N=C(C=C4NC(=CC5=NC(=C/2)C(CCC(O)=O)=C5CCC(O)=O)/C(CCC(O)=O)=C4CC(O)=O)C(CCC(O)=O)=C3CC(O)=O)=C1CCC(O)=O
Canonical SMILES CC1=C2NC(C=C3N=C(C=C4NC(=CC5=NC(=C2)C(CCC(O)=O)=C5CCC(O)=O)C(CCC(O)=O)=C4CC(O)=O)C(CCC(O)=O)=C3CC(O)=O)=C1CCC(O)=O
KEGG Compound ID Not Available
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
METLIN ID 6400 Link Image
PubChem Compound Not Available
PubChem Substance Not Available
ChEBI ID Not Available
CAS Registry Number Not Available
InChI Identifier InChI=1/C40H40N4O14/c1-18-19(2-7-34(45)46)27-15-32-24(12-39(55)56)23(6-11-38(53)54)31(44-32)17-33-25(13-40(57)58)22(5-10-37(51)52)30(43-33)16-29-21(4-9-36(49)50)20(3-8-35(47)48)28(42-29)14-26(18)41-27/h14-17,41,43H,2-13H2,1H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)/b26-14-,27-15-,28-14-,29-16-,30-16-,31-17-,32-15-,33-17-
Synthesis Reference Not Available
Melting Point (Experimental) 208 oC
Experimental Water Solubility Not Available Source: PhysProp
Predicted Water Solubility 0.0337 mg/mL [Predicted by ALOGPS] Calculated using ALOGPS
Physiological Charge -7
State Solid
Experimental LogP/Hydrophobicity Not Available Source: PhysProp
Predicted LogP/Hydrophobicity 1.20 [Predicted by ALOGPS] Calculated using ALOGPS
Material Safety Data Sheet (MSDS) Not Available
MOL File Show
SDF File Show
PDB File Show
2D Structure
3D Structure
Experimental PDB ID Not Available
Experimental 1H NMR Spectrum Not Available
Experimental 13C NMR Spectrum Not Available
Experimental 13C HSQC Spectrum Not Available
Predicted 1H NMR Spectrum Show Image
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Predicted 13C NMR Spectrum Show Image
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Mass Spectrum Not Available
Simplified TOCSY Spectrum Not Available
BMRB Spectrum Not Available
Cellular Location
  • Mitochondria
  • Cytoplasm
Biofluid Location Not Available
Tissue Location
Tissue References
Liver
Concentrations (Normal) Not Available
Concentrations (Abnormal) Not Available
Pathway Names Not Available
HMDB Pathways Not Available
KEGG Pathways Not Available
SimCell Pathways Not Available
General References Not Available