cobalt-sirohydrochlorin (PAMDB120094)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120094
Identification
Name: cobalt-sirohydrochlorin
Description:A cyclic tetrapyrrole anion obtained by deprotonation of the carboxy groups of cobalt-sirohydrochlorin; major species at pH 7.3.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • cobalt-sirohydrochlorin
  • cobalt-sirohydrochlorin hexaanion
Chemical Formula: C42H36N4O16CO
Average Molecular Weight: 911.694
Monoisotopic Molecular Weight: 919.20844
InChI Key: RDAZHPPNZOKNBE-QIISWYHFSA-D
InChI:InChI=1S/C42H46N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+4/p-10/t23-,24-,41+,42+;/m1./s1
CAS number: Not Available
IUPAC Name:{3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl-κ4N21,N22,N23,N24]tetrapropanoato(10−)}cobalt(6−)
Traditional IUPAC Name: Not Available
SMILES:CC1(CC(=O)[O-])(C2(=CC5(C(CCC(=O)[O-])C(C)(CC(=O)[O-])C6(=CC4(=C(CC(=O)[O-])C(CCC(=O)[O-])=C3(C=C8(C(CCC(=O)[O-])=C(CC(=O)[O-])C7(C=C(C(CCC(=O)[O-])1)N2[Co](N34)([N+]=56)[N+]=78))))))))
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as metallotetrapyrroles. These are polycyclic compounds containing a tetrapyrrole skeleton combined with a metal atom.
Kingdom Organic compounds
Super ClassOrganoheterocyclic compounds
Class Tetrapyrroles and derivatives
Sub ClassMetallotetrapyrroles
Direct Parent Metallotetrapyrroles
Alternative Parents
Substituents
  • Metallotetrapyrrole skeleton
  • Substituted pyrrole
  • Pyrrole
  • Pyrrolidine
  • Heteroaromatic compound
  • Pyrroline
  • Carboxylic acid salt
  • Carboxylic acid derivative
  • Carboxylic acid
  • Metalloheterocycle
  • Azacycle
  • Organic transition metal salt
  • Organic metal salt
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic salt
  • Carbonyl group
  • Organic oxygen compound
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors
  • an organometallic compound (COBALT-SIROHYDROCHLORIN)
Physical Properties
State: Not Available
Charge:-8
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight911.695 g/molPubChem
Hydrogen Bond Donor Count0 PubChem
Hydrogen Bond Acceptor Count20 PubChem
Rotatable Bond Count12 PubChem
Exact Mass911.146 g/molPubChem
Monoisotopic Mass911.146 g/molPubChem
Topological Polar Surface Area348 A^2PubChem
Heavy Atom Count63 PubChem
Formal Charge-8 PubChem
Complexity2140 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count2 PubChem
Undefined Atom Stereocenter Count2 PubChem
Defined Bond Stereocenter Count0 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count2 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
S-Adenosylmethionine + cobalt-sirohydrochlorin → Hydrogen ion + S-Adenosylhomocysteine + cobalt-factor III
sirohydrochlorin + CO+2 → cobalt-sirohydrochlorin + Hydrogen ion
Pathways:
  • cob(II)yrinate a,c-diamide biosynthesis I (early cobalt insertion)PWY-7377
    Spectra
    Spectra: Not Available
    References
    References:
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    CHEBI60049
    LIGAND-CPDC11538
    PUBCHEM44229172