hydrogenobyrinate (PAMDB110013)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB110013
Identification
Name: hydrogenobyrinate
Description:Not Available
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • hydrogenobyrinic acid
Chemical Formula: C45H54N4O14
Average Molecular Weight: 874.94
Monoisotopic Molecular Weight: 881.4184276883
InChI Key: ALLJLLMNGBKZLT-BRPYDKQXSA-H
InChI: InChI=1S/C45H60N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,23-26,40,48H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-6/b28-18-,38-21-,39-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CC3(=C5(C(C(C(C4(N=C(C(C)=C1(C(C(CCC(=O)[O-])C(=N1)C=C2(C(C)(C)C(CCC(=O)[O-])C(=N2)3))(CC(=O)[O-])C))C(CCC([O-])=O)C(CC(=O)[O-])(C)4)C)[N+]5)CC(=O)[O-])(C)CCC(=O)[O-]))
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next.
Kingdom Organic compounds
Super ClassOrganoheterocyclic compounds
Class Tetrapyrroles and derivatives
Sub ClassNot Available
Direct Parent Tetrapyrroles and derivatives
Alternative Parents
Substituents
  • Tetrapyrrole skeleton
  • Pyrrolidine
  • Pyrroline
  • Carboxylic acid salt
  • Ketimine
  • Carboxylic acid derivative
  • Carboxylic acid
  • Carbene-type 1,3-dipolar compound
  • Azacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Imine
  • Carbonyl group
  • Organic salt
  • Organic nitrogen compound
  • Organic anion
  • Aliphatic heteropolycyclic compound
Molecular Framework Aliphatic heteropolycyclic compounds
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight874.941 g/molPubChem
XLogP3-AA3.4 PubChem
Hydrogen Bond Donor Count1 PubChem
Hydrogen Bond Acceptor Count17 PubChem
Rotatable Bond Count11 PubChem
Exact Mass874.364 g/molPubChem
Monoisotopic Mass874.364 g/molPubChem
Topological Polar Surface Area335 A^2PubChem
Heavy Atom Count63 PubChem
Formal Charge-6 PubChem
Complexity2180 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count9 PubChem
Undefined Atom Stereocenter Count0 PubChem
Defined Bond Stereocenter Count3 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
  • adenosylcobalamin biosynthesis II (late cobalt incorporation)P381-PWY
  • cob(II)yrinate a,c-diamide biosynthesis II (late cobalt incorporation)PWY-7376
    Spectra
    Spectra: Not Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    ChEBI5788
    KEGGC06399
    PubChem25244979