precorrin-7 (PAMDB110720)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB110720
Identification
Name: precorrin-7
Description:Not Available
Structure
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🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
Chemical Formula: C44H52N4O14
Average Molecular Weight: 867.4027776241
Monoisotopic Molecular Weight: 867.4027776241
InChI Key: NNXVOJHDIACVHI-DLNMIVMTSA-H
InChI: InChI=1S/C44H58N4O14/c1-21-37-23(8-11-30(49)50)22(2)43(6,48-37)18-28-24(9-12-31(51)52)41(4,19-35(59)60)29(45-28)17-27-25(10-13-32(53)54)42(5,20-36(61)62)44(7,47-27)39-26(16-34(57)58)40(3,38(21)46-39)15-14-33(55)56/h17,21,25-26,39,47H,8-16,18-20H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-6/b27-17-/t21?,25-,26+,39-,40-,41+,42+,43+,44+/m1/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CC3(C1(C(CCC([O-])=O)=C(C)C(C)(N=1)CC2([N+]=C(C(C)(CC([O-])=O)C=2CCC([O-])=O)C=C5(C(C(C([CH]4(C(C(CCC([O-])=O)(C)C3=N4)CC([O-])=O))(C)N5)(C)CC([O-])=O)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
  • Delta amino acid or derivatives
  • Pyrroline
  • Pyrrolidine
  • Amino acid or derivatives
  • Amino acid
  • Carboxylic acid salt
  • Ketimine
  • Carboxylic acid derivative
  • Azacycle
  • Carboxylic acid
  • Secondary aliphatic amine
  • Secondary amine
  • Enamine
  • Organopnictogen compound
  • Amine
  • Organonitrogen compound
  • Organooxygen compound
  • Imine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic salt
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic anion
  • Aliphatic heteropolycyclic compound
Molecular Framework Aliphatic heteropolycyclic compounds
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass859.8921ChemAxon
logP-5.2390ChemAxon
H-bond acceptors18ChemAxon
H-bond donors1ChemAxon
Rotatable bonds18ChemAxon
PSA330.0200ChemAxon
RO5 violations2ChemAxon
RO3 violations4ChemAxon
Refractivity227.4822ChemAxon
Atoms113ChemAxon
Rings5ChemAxon
Heavy atoms62ChemAxon
Hydrogen atoms51ChemAxon
Heteroatoms18ChemAxon
N/O atoms18ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers9ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers9ChemAxon
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
    Spectra
    Spectra: Not Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    PseudoCycCPD-14845