precorrin-2 (PAMDB110719)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB110719
Identification
Name: precorrin-2
Description:Heptaanionic form of precorrin-2.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • dihydrosirohydrochlorin
Chemical Formula: C42H41N4O16
Average Molecular Weight: 857.8
Monoisotopic Molecular Weight: 865.3143565473
InChI Key: OQIIYZQTTMKFAU-ZNLOQLQNSA-G
InChI: InChI=1S/C42H48N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-24,43-45H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-7/b29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1
CAS number: Not Available
IUPAC Name:3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxylatomethyl)-8,13-dimethyl-7,8,12,13,20,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoate
Traditional IUPAC Name: Not Available
SMILES:CC5(CC(=O)[O-])(C(C4(=CC1(NC(=C(CCC(=O)[O-])C(CC(=O)[O-])=1)CC2(=C(CCC(=O)[O-])C(CC(=O)[O-])=C(N2)C=C3(C(C)(CC(=O)[O-])C(CCC(=O)[O-])C(=N3)C=C([N+]4)5)))))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
  • Substituted pyrrole
  • Pyrrole
  • Pyrrolidine
  • Pyrroline
  • Heteroaromatic compound
  • Carboxylic acid salt
  • Ketimine
  • Azacycle
  • Carbene-type 1,3-dipolar compound
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organopnictogen compound
  • Organic oxide
  • Organic nitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Imine
  • Organic salt
  • Hydrocarbon derivative
  • 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 Weight857.802 g/molPubChem
XLogP3-AA3 PubChem
Hydrogen Bond Donor Count3 PubChem
Hydrogen Bond Acceptor Count17 PubChem
Rotatable Bond Count12 PubChem
Exact Mass857.252 g/molPubChem
Monoisotopic Mass857.252 g/molPubChem
Topological Polar Surface Area382 A^2PubChem
Heavy Atom Count62 PubChem
Formal Charge-7 PubChem
Complexity1930 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count4 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:
S-Adenosylmethionine + uroporphyrinogen-III → S-Adenosylhomocysteine + precorrin-2 + Hydrogen ion
precorrin-2 + NAD+ → Hydrogen ion + sirohydrochlorin + NADH
Pathways:
  • adenosylcobalamin biosynthesis II (late cobalt incorporation)P381-PWY
  • cob(II)yrinate a,c-diamide biosynthesis II (late cobalt incorporation)PWY-7376
  • cob(II)yrinate a,c-diamide biosynthesis I (early cobalt insertion)PWY-7377
  • siroheme biosynthesisPWY-5194
    Spectra
    Spectra: Not Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    CAS82542-92-5
    ChEBI58827
    IAF126039875
    KEGGC02463
    PubChem25245987