Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB110718
Identification
Name: precorrin-1
Description:Not Available
Structure
Thumb
Synonyms:
Chemical Formula: C41H38N4O16
Average Molecular Weight: 850.290881451
Monoisotopic Molecular Weight: 850.290881451
InChI Key: CJLVUWULFKHGFB-NZCAJUPMSA-F
InChI: InChI=1S/C41H46N4O16/c1-41(17-40(60)61)24(5-9-36(52)53)31-15-29-22(11-38(56)57)19(3-7-34(48)49)27(43-29)14-28-21(10-37(54)55)18(2-6-33(46)47)25(42-28)13-26-20(4-8-35(50)51)23(12-39(58)59)30(44-26)16-32(41)45-31/h16,24,42-44H,2-15,17H2,1H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-8/b32-16-/t24-,41+/m1/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CC3(C4(=CC5(=C(C(CCC([O-])=O)=C(CC1(=C(CCC([O-])=O)C(CC(=O)[O-])=C(N1)CC2(NC(=C(CC([O-])=O)C=2CCC([O-])=O)CC(C3CCC(=O)[O-])=N4)))N5)CC([O-])=O)))(CC([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
  • Pyrroline
  • Heteroaromatic compound
  • Ketimine
  • Azacycle
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors
  • a precorrin (CPD-9038)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass842.7555ChemAxon
logP-8.1430ChemAxon
H-bond acceptors20ChemAxon
H-bond donors3ChemAxon
Rotatable bonds20ChemAxon
PSA380.7700ChemAxon
RO5 violations2ChemAxon
RO3 violations4ChemAxon
Refractivity200.9381ChemAxon
Atoms99ChemAxon
Rings5ChemAxon
Heavy atoms61ChemAxon
Hydrogen atoms38ChemAxon
Heteroatoms20ChemAxon
N/O atoms20ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers2ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers2ChemAxon
Stereo double bonds1ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds1ChemAxon
Undefined stereo double bonds 0ChemAxon
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
  • 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
    PseudoCycCPD-9038