Np mrd loader

Record Information
Version2.0
Created at2022-09-07 19:30:52 UTC
Updated at2022-09-07 19:30:52 UTC
NP-MRD IDNP0255134
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1,6-dihydroxy-4-oxocyclohex-2-en-1-yl)acetic acid
Description2-(1,6-Dihydroxy-4-oxocyclohex-2-en-1-yl)acetic acid belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. (1,6-dihydroxy-4-oxocyclohex-2-en-1-yl)acetic acid is found in Senecio scandens. 2-(1,6-Dihydroxy-4-oxocyclohex-2-en-1-yl)acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
2-(1,6-Dihydroxy-4-oxocyclohex-2-en-1-yl)acetateGenerator
Chemical FormulaC8H10O5
Average Mass186.1630 Da
Monoisotopic Mass186.05282 Da
IUPAC Name2-(1,6-dihydroxy-4-oxocyclohex-2-en-1-yl)acetic acid
Traditional Name(1,6-dihydroxy-4-oxocyclohex-2-en-1-yl)acetic acid
CAS Registry NumberNot Available
SMILES
OC1CC(=O)C=CC1(O)CC(O)=O
InChI Identifier
InChI=1S/C8H10O5/c9-5-1-2-8(13,4-7(11)12)6(10)3-5/h1-2,6,10,13H,3-4H2,(H,11,12)
InChI KeyFPITUXIDBIAZPP-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Senecio scandensLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclohexenones
Alternative Parents
Substituents
  • Cyclohexenone
  • Tertiary alcohol
  • Secondary alcohol
  • 1,2-diol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxide
  • Hydrocarbon derivative
  • Alcohol
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.3ALOGPS
logP-1ChemAxon
logS0.01ALOGPS
pKa (Strongest Acidic)3.97ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area94.83 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.74 m³·mol⁻¹ChemAxon
Polarizability16.71 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound91237081
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]