precorrin-3B (PAMDB110716)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB110716
Identification
Name: precorrin-3B
Description:Heptacarboxylate anion of precorrin-3B.
Structure
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🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
Chemical Formula: C43H43N4O17
Average Molecular Weight: 887.83
Monoisotopic Molecular Weight: 894.3170962015
InChI Key: KJHZYYJBHKAUHS-NXWQJPGNSA-G
InChI: InChI=1S/C43H50N4O17/c1-40(17-37(60)61)23(6-10-33(52)53)28-15-27-21(12-35(56)57)19(4-8-31(48)49)25(44-27)14-26-20(5-9-32(50)51)22(13-36(58)59)39(46-26)42(3,63)43-41(2,18-38(62)64-43)24(7-11-34(54)55)29(47-43)16-30(40)45-28/h15-16,23-24,44,46-47,63H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-7/b28-15-,29-16-/t23-,24-,40+,41+,42+,43-/m1/s1
CAS number: Not Available
IUPAC Name:3,3',3'',3'''-(7S,8S,12S,13S,14R,15S)-2,7,12,18-tetrakis(2-carboxylatoethyl)-3,8,17-tris(carboxylatomethyl)-15-hydroxy-8,13,15-trimethyl-7,8,12,13,14,15,20,24-octahydroporphyrin-131,14-carbolactone
Traditional IUPAC Name: Not Available
SMILES:CC4(CC(=O)[O-])(C(C3(=CC1(=C(CC(=O)[O-])C(CCC(=O)[O-])=C(N1)CC2(=C(CCC(=O)[O-])C(CC(=O)[O-])=C(N2)C(O)(C)C56(OC(CC(C)(C(C(=CC(=N3)4)N5)CCC(=O)[O-])6)=O)))))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
  • Gamma butyrolactone
  • Substituted pyrrole
  • Heteroaromatic compound
  • Pyrrole
  • Pyrrolidine
  • Pyrroline
  • Tetrahydrofuran
  • Tertiary alcohol
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Ketimine
  • Amino acid
  • Lactone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Secondary aliphatic amine
  • Enamine
  • Oxacycle
  • Azacycle
  • Secondary amine
  • Organic oxide
  • Imine
  • Organopnictogen compound
  • Organic nitrogen compound
  • Amine
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Organic oxygen compound
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:-7
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight887.828 g/molPubChem
XLogP3-AA3.2 PubChem
Hydrogen Bond Donor Count4 PubChem
Hydrogen Bond Acceptor Count19 PubChem
Rotatable Bond Count11 PubChem
Exact Mass887.262 g/molPubChem
Monoisotopic Mass887.262 g/molPubChem
Topological Polar Surface Area383 A^2PubChem
Heavy Atom Count64 PubChem
Formal Charge-7 PubChem
Complexity2050 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count3 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
    ChEBI58522
    KEGGC06406
    PubChem25245266