precorrin-6A (PAMDB110713)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB110713
Identification
Name: precorrin-6A
Description:The intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which six methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • precorrin-6x
Chemical Formula: C44H46N4O16
Average Molecular Weight: 886.86
Monoisotopic Molecular Weight: 894.3534817078
InChI Key: SOHWQLUTRKYCGZ-YBYDRZSWSA-F
InChI: InChI=1S/C44H54N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h17,23,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/p-8/b27-17-/t23-,40-,41+,42+,43?,44+/m1/s1
CAS number: Not Available
IUPAC Name:3,3',3'',3'''-[(1R,2S,3S,7S,11S,17R)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoic acid
Traditional IUPAC Name: Not Available
SMILES:CC5(C3(=NC(C4(NC(=CC1(C(C(CCC(=O)[O-])=C(N=1)CC2(C(=C(CCC(=O)[O-])C(=N2)C3)CC([O-])=O)C)(CC(=O)[O-])C))C(CCC([O-])=O)C(CC(=O)[O-])(C)4)C)=C(CC(=O)[O-])5))CCC(=O)[O-]
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as precorrins. These are intermediates formed by methylation at one or more of the four rings prior to the formation of the macrocyclic corrin ring.
Kingdom Organic compounds
Super ClassOrganoheterocyclic compounds
Class Tetrapyrroles and derivatives
Sub ClassCorrinoids
Direct Parent Precorrins
Alternative Parents
Substituents
  • Precorrin
  • Diterpenoid
  • Pyrrolidine
  • Amino acid or derivatives
  • Amino acid
  • Ketimine
  • Carboxylic acid derivative
  • Carboxylic acid
  • Secondary aliphatic amine
  • Azacycle
  • Enamine
  • Secondary amine
  • Amine
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Imine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • 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 Weight887.872 g/molPubChem
XLogP3-AA0.9 PubChem
Hydrogen Bond Donor Count2 PubChem
Hydrogen Bond Acceptor Count19 PubChem
Rotatable Bond Count12 PubChem
Exact Mass887.299 g/molPubChem
Monoisotopic Mass887.299 g/molPubChem
Topological Polar Surface Area374 A^2PubChem
Heavy Atom Count64 PubChem
Formal Charge-7 PubChem
Complexity2310 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count5 PubChem
Undefined Atom Stereocenter Count1 PubChem
Defined Bond Stereocenter Count2 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
    ChEBI8375
    KEGGC06320
    PubChem25245479