Np mrd loader

Record Information
Version1.0
Created at2022-03-17 21:16:46 UTC
Updated at2022-03-17 21:16:46 UTC
NP-MRD IDNP0049705
Secondary Accession NumbersNone
Natural Product Identification
Common Name7-Epi-12-hydroxyjasmonic acid
Description7-Epi-12-hydroxyjasmonic acid, also known as 12-hydroxy-epi-jasmonate, belongs to the class of organic compounds known as jasmonic acids. These are lipids containing or derived from a jasmonic acid, with a structure characterized by the presence of an alkene chain linked to a 2-(3-oxocyclopentyl)acetic acid moiety. 7-Epi-12-hydroxyjasmonic acid is found in Origanum dubium, Origanum vulgare , Salanum tuberosum, Solanum demissum and Thymus vulgaris . 7-Epi-12-hydroxyjasmonic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
Synonyms
ValueSource
(+)-12-Hydroxy-7-isojasmonic acidChEBI
(1R,2S)-3-oxo-2-(5'-Hydroxy-2'z-pentenyl)-cyclopentaneacetic acidChEBI
12-Hydroxy-epi-jasmonic acidChEBI
(+)-12-Hydroxy-7-isojasmonateGenerator
(1R,2S)-3-oxo-2-(5'-Hydroxy-2'z-pentenyl)-cyclopentaneacetateGenerator
12-Hydroxy-epi-jasmonateGenerator
7-Epi-12-hydroxyjasmonateGenerator
Chemical FormulaC12H18O4
Average Mass226.2689 Da
Monoisotopic Mass226.12051 Da
IUPAC Name2-[(1R,2S)-2-[(2Z)-5-hydroxypent-2-en-1-yl]-3-oxocyclopentyl]acetic acid
Traditional Nametuberonic acid
CAS Registry Number124649-26-9
SMILES
OCC\C=C/C[C@H]1[C@@H](CC(O)=O)CCC1=O
InChI Identifier
InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/b2-1-/t9-,10+/m1/s1
InChI KeyRZGFUGXQKMEMOO-SZXTZRQCSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Origanum majoranaPlant
Origanum vulgarePlant
Salanum tuberosum-
Solanum demissumPlant
Solanum tuberosumFooDB
Thymus vulgarisPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as jasmonic acids. These are lipids containing or derived from a jasmonic acid, with a structure characterized by the presence of an alkene chain linked to a 2-(3-oxocyclopentyl)acetic acid moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassLineolic acids and derivatives
Direct ParentJasmonic acids
Alternative Parents
Substituents
  • Jasmonic acid
  • Fatty alcohol
  • Cyclic ketone
  • Ketone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
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
logP0.87ALOGPS
logP0.98ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)4.46ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity60.49 m³·mol⁻¹ChemAxon
Polarizability23.9 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020508
KNApSAcK IDC00000221
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6443968
PDB IDNot Available
ChEBI ID133220
Good Scents IDNot Available
References
General ReferencesNot Available