precorrin-4 (PAMDB110715)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB110715
Identification
Name: precorrin-4
Description:Octaanionic form of precorrin-4 arising from global deprotonation of the carboxy groups; major species at pH 7.3.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
Chemical Formula: C44H44N4O17
Average Molecular Weight: 900.85
Monoisotopic Molecular Weight: 908.3327462657
InChI Key: IOBDBIPWYQGVMM-OQIQSJIMSA-F
InChI: InChI=1S/C44H52N4O17/c1-20(49)44-40-25(14-37(60)61)41(2,12-11-35(56)57)30(47-40)16-27-21(5-8-32(50)51)22(13-36(58)59)26(45-27)15-28-23(6-9-33(52)53)42(3,18-38(62)63)31(46-28)17-29(48-44)24(7-10-34(54)55)43(44,4)19-39(64)65/h17,24,45,48H,5-16,18-19H2,1-4H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/p-8/b29-17-/t24-,41-,42+,43+,44+/m1/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CC(=O)C25(NC(=CC4(=NC(CC3(NC(CC1(=NC(=C(CC(=O)[O-])C(C)(CCC(=O)[O-])1)2))=C(CCC(=O)[O-])C(CC(=O)[O-])=3))=C(CCC(=O)[O-])C(C)(CC(=O)[O-])4))C(CCC(=O)[O-])C(C)(CC(=O)[O-])5)
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
  • Substituted pyrrole
  • Alpha-aminoketone
  • Pyrrole
  • Pyrrolidine
  • Heteroaromatic compound
  • Amino acid
  • Ketimine
  • Ketone
  • Amino acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Secondary aliphatic amine
  • Enamine
  • Azacycle
  • Secondary amine
  • Carbonyl group
  • Imine
  • Hydrocarbon derivative
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Amine
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors
  • a precorrin (CPD-651)
Physical Properties
State: Not Available
Charge:-8
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight900.847 g/molPubChem
XLogP3-AA3.2 PubChem
Hydrogen Bond Donor Count2 PubChem
Hydrogen Bond Acceptor Count20 PubChem
Rotatable Bond Count13 PubChem
Exact Mass900.27 g/molPubChem
Monoisotopic Mass900.27 g/molPubChem
Topological Polar Surface Area391 A^2PubChem
Heavy Atom Count65 PubChem
Formal Charge-8 PubChem
Complexity2220 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count5 PubChem
Undefined Atom Stereocenter Count0 PubChem
Defined Bond Stereocenter Count1 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
    ChEBI57769
    KEGGC06407
    PubChem25245369