medicagenate (PAMDB110356)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB110356
Identification
Name: medicagenate
Description:Not Available
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • medicagenic acid
  • 2-beta,3-beta-Dihydroxyolean-12-ene-23,28-dioic acid
Chemical Formula: C30H44O6
Average Molecular Weight: 500.67
Monoisotopic Molecular Weight: 502.3294392092
InChI Key: IDGXIXSKISLYAC-ICUCBUPUSA-L
InChI: InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-27(4)17(18(30)15-25)7-8-20-26(3)16-19(31)22(32)29(6,23(33)34)21(26)9-10-28(20,27)5/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)/p-2/t18?,19-,20?,21+,22-,26+,27+,28+,29+,30-/m0/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CC5(CCC4(CCC1(C(=CCC2(C1(CCC3(C2(CC(C(C3(C)C(=O)[O-])O)O)C))C))C4C5)C)C(=O)[O-])C
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
Kingdom Organic compounds
Super ClassLipids and lipid-like molecules
Class Prenol lipids
Sub ClassTriterpenoids
Direct Parent Triterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • 12-hydroxysteroid
  • Hydroxysteroid
  • Steroid
  • Beta-hydroxy acid
  • Hydroxy acid
  • Dicarboxylic acid or derivatives
  • Cyclic alcohol
  • Secondary alcohol
  • 1,2-diol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organic oxide
  • Hydrocarbon derivative
  • Alcohol
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic anion
  • Aliphatic homopolycyclic compound
Molecular Framework Aliphatic homopolycyclic compounds
External Descriptors
  • a triterpenoid (CPD-9483)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
3D Conformer25200360 PubChem
Molecular Weight500.676 g/molPubChem
XLogP3-AA7.1 PubChem
Hydrogen Bond Donor Count2 PubChem
Hydrogen Bond Acceptor Count6 PubChem
Rotatable Bond Count0 PubChem
Exact Mass500.314 g/molPubChem
Monoisotopic Mass500.314 g/molPubChem
Topological Polar Surface Area121 A^2PubChem
Heavy Atom Count36 PubChem
Formal Charge-2 PubChem
Complexity1010 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count8 PubChem
Undefined Atom Stereocenter Count2 PubChem
Defined Bond Stereocenter Count0 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
    Spectra
    Spectra: Not Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    PubChem25200360