precorrin-8x (PAMDB110711)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB110711
Identification
Name: precorrin-8x
Description:Heptaanion of precorrin-8X.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
Chemical Formula: C45H53N4O14
Average Molecular Weight: 873.93
Monoisotopic Molecular Weight: 880.4106026562
InChI Key: IGCZFSMEIXUSJY-FKUSVXTQSA-G
InChI: InChI=1S/C45H60N4O14/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57/h21,25-27,40H,9-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-7/b39-22-/t21?,25-,26-,27+,40-,41-,42+,43+,44+,45+/m1/s1
CAS number: Not Available
IUPAC Name:3,3',3'',3'''-[(1R,2S,3S,7S,8S,11S,17R,18R,19R)-2,7,18-tris(carboxylatomethyl)-1,2,5,7,11,12,15,17-octamethylcorrin-3,8,13,17-tetrayl]tetrapropanoate
Traditional IUPAC Name: Not Available
SMILES:CC3(C5(C(C([CH](C4(N=C(C(C)=C1(C(C(CCC(=O)[O-])C(=N1)CC2(C(=C(CCC(=O)[O-])C(=N2)3)C)C)(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 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
  • Sesterterpenoid
  • Pyrroline
  • Ketimine
  • Carboxylic acid derivative
  • Carboxylic acid
  • Azacycle
  • Carbonyl group
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Imine
  • Organic oxygen compound
  • Organic anion
  • Aliphatic heteropolycyclic compound
Molecular Framework Aliphatic heteropolycyclic compounds
External Descriptors
  • a precorrin (CPD-686)
Physical Properties
State: Not Available
Charge:-7
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight873.933 g/molPubChem
XLogP3-AA4.3 PubChem
Hydrogen Bond Donor Count0 PubChem
Hydrogen Bond Acceptor Count18 PubChem
Rotatable Bond Count11 PubChem
Exact Mass873.356 g/molPubChem
Monoisotopic Mass873.356 g/molPubChem
Topological Polar Surface Area330 A^2PubChem
Heavy Atom Count63 PubChem
Formal Charge-7 PubChem
Complexity2180 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count8 PubChem
Undefined Atom Stereocenter Count2 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
    ChEBI58581
    KEGGC06408
    PubChem25245131