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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:28:27 UTC
Update Date2022-03-07 02:54:53 UTC
HMDB IDHMDB0036340
Secondary Accession Numbers
  • HMDB36340
Metabolite Identification
Common NameEthyl 7-epi-12-hydroxyjasmonate glucoside
DescriptionEthyl 7-epi-12-hydroxyjasmonate glucoside belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review a small amount of articles have been published on Ethyl 7-epi-12-hydroxyjasmonate glucoside.
Structure
Data?1563862860
Synonyms
ValueSource
Ethyl 7-epi-12-hydroxyjasmonic acid glucosideGenerator
Ethyl 2-{3-oxo-2-[(2E)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-2-en-1-yl]cyclopentyl}acetic acidGenerator
Chemical FormulaC20H32O9
Average Molecular Weight416.4627
Monoisotopic Molecular Weight416.204632622
IUPAC Nameethyl 2-{3-oxo-2-[(2E)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-2-en-1-yl]cyclopentyl}acetate
Traditional Nameethyl 2-{3-oxo-2-[(2E)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-2-en-1-yl]cyclopentyl}acetate
CAS Registry NumberNot Available
SMILES
CCOC(=O)CC1CCC(=O)C1C\C=C\CCOC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C20H32O9/c1-2-27-16(23)10-12-7-8-14(22)13(12)6-4-3-5-9-28-20-19(26)18(25)17(24)15(11-21)29-20/h3-4,12-13,15,17-21,24-26H,2,5-11H2,1H3/b4-3+
InChI KeyDALGUVBWVCFIPV-ONEGZZNKSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl glycosides
Direct ParentFatty acyl glycosides of mono- and disaccharides
Alternative Parents
Substituents
  • Fatty acyl glycoside of mono- or disaccharide
  • Jasmonic acid
  • Alkyl glycoside
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Monosaccharide
  • Oxane
  • Carboxylic acid ester
  • Ketone
  • Cyclic ketone
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Carboxylic acid derivative
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Primary alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.14 g/LALOGPS
logP0.58ALOGPS
logP-0.29ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area142.75 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity102.42 m³·mol⁻¹ChemAxon
Polarizability43.67 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+197.95331661259
DarkChem[M-H]-193.12931661259
DeepCCS[M+H]+195.44330932474
DeepCCS[M-H]-192.93830932474
DeepCCS[M-2H]-227.37730932474
DeepCCS[M+Na]+202.60430932474
AllCCS[M+H]+200.132859911
AllCCS[M+H-H2O]+197.932859911
AllCCS[M+NH4]+202.232859911
AllCCS[M+Na]+202.832859911
AllCCS[M-H]-195.932859911
AllCCS[M+Na-2H]-197.032859911
AllCCS[M+HCOO]-198.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl 7-epi-12-hydroxyjasmonate glucosideCCOC(=O)CC1CCC(=O)C1C\C=C\CCOC1OC(CO)C(O)C(O)C1O3576.1Standard polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucosideCCOC(=O)CC1CCC(=O)C1C\C=C\CCOC1OC(CO)C(O)C(O)C1O3115.4Standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucosideCCOC(=O)CC1CCC(=O)C1C\C=C\CCOC1OC(CO)C(O)C(O)C1O3167.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ethyl 7-epi-12-hydroxyjasmonate glucoside,1TMS,isomer #1CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O3352.9Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,1TMS,isomer #2CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O3332.4Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,1TMS,isomer #3CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O3303.0Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,1TMS,isomer #4CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C3316.2Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,1TMS,isomer #5CCOC(=O)CC1CCC(O[Si](C)(C)C)=C1C/C=C/CCOC1OC(CO)C(O)C(O)C1O3306.0Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,1TMS,isomer #6CCOC(=O)CC1CC=C(O[Si](C)(C)C)C1C/C=C/CCOC1OC(CO)C(O)C(O)C1O3378.6Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TMS,isomer #1CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O3297.5Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TMS,isomer #10CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3271.3Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TMS,isomer #11CCOC(=O)CC1CCC(O[Si](C)(C)C)=C1C/C=C/CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O3286.7Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TMS,isomer #12CCOC(=O)CC1CC=C(O[Si](C)(C)C)C1C/C=C/CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O3302.9Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TMS,isomer #13CCOC(=O)CC1CCC(O[Si](C)(C)C)=C1C/C=C/CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C3276.9Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TMS,isomer #14CCOC(=O)CC1CC=C(O[Si](C)(C)C)C1C/C=C/CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C3302.9Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TMS,isomer #2CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O3285.4Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TMS,isomer #3CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C3293.9Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TMS,isomer #4CCOC(=O)CC1CCC(O[Si](C)(C)C)=C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O3285.3Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TMS,isomer #5CCOC(=O)CC1CC=C(O[Si](C)(C)C)C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O3314.6Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TMS,isomer #6CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3267.4Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TMS,isomer #7CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3274.0Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TMS,isomer #8CCOC(=O)CC1CCC(O[Si](C)(C)C)=C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O3304.3Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TMS,isomer #9CCOC(=O)CC1CC=C(O[Si](C)(C)C)C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O3322.4Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #1CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3240.9Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #10CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3225.7Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #11CCOC(=O)CC1CCC(O[Si](C)(C)C)=C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3265.2Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #12CCOC(=O)CC1CC=C(O[Si](C)(C)C)C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3264.0Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #13CCOC(=O)CC1CCC(O[Si](C)(C)C)=C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3260.7Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #14CCOC(=O)CC1CC=C(O[Si](C)(C)C)C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3269.1Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #15CCOC(=O)CC1CCC(O[Si](C)(C)C)=C1C/C=C/CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3268.3Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #16CCOC(=O)CC1CC=C(O[Si](C)(C)C)C1C/C=C/CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3268.8Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #2CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3286.5Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #3CCOC(=O)CC1CCC(O[Si](C)(C)C)=C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O3277.5Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #4CCOC(=O)CC1CC=C(O[Si](C)(C)C)C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O3273.4Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #5CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3246.5Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #6CCOC(=O)CC1CCC(O[Si](C)(C)C)=C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O3269.1Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #7CCOC(=O)CC1CC=C(O[Si](C)(C)C)C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O3268.7Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #8CCOC(=O)CC1CCC(O[Si](C)(C)C)=C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C3269.1Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #9CCOC(=O)CC1CC=C(O[Si](C)(C)C)C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C3267.8Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,4TMS,isomer #1CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3279.2Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,4TMS,isomer #2CCOC(=O)CC1CCC(O[Si](C)(C)C)=C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3256.3Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,4TMS,isomer #3CCOC(=O)CC1CC=C(O[Si](C)(C)C)C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3243.5Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,4TMS,isomer #4CCOC(=O)CC1CCC(O[Si](C)(C)C)=C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3298.8Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,4TMS,isomer #5CCOC(=O)CC1CC=C(O[Si](C)(C)C)C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3297.1Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,4TMS,isomer #6CCOC(=O)CC1CCC(O[Si](C)(C)C)=C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3257.1Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,4TMS,isomer #7CCOC(=O)CC1CC=C(O[Si](C)(C)C)C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3247.0Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,4TMS,isomer #8CCOC(=O)CC1CCC(O[Si](C)(C)C)=C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3226.0Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,4TMS,isomer #9CCOC(=O)CC1CC=C(O[Si](C)(C)C)C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3220.7Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,5TMS,isomer #1CCOC(=O)CC1CCC(O[Si](C)(C)C)=C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3288.1Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,5TMS,isomer #1CCOC(=O)CC1CCC(O[Si](C)(C)C)=C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3124.8Standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,5TMS,isomer #2CCOC(=O)CC1CC=C(O[Si](C)(C)C)C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3269.4Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,5TMS,isomer #2CCOC(=O)CC1CC=C(O[Si](C)(C)C)C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3111.6Standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,1TBDMS,isomer #1CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O3569.8Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,1TBDMS,isomer #2CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3576.6Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,1TBDMS,isomer #3CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3542.9Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,1TBDMS,isomer #4CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3561.8Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,1TBDMS,isomer #5CCOC(=O)CC1CCC(O[Si](C)(C)C(C)(C)C)=C1C/C=C/CCOC1OC(CO)C(O)C(O)C1O3586.8Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,1TBDMS,isomer #6CCOC(=O)CC1CC=C(O[Si](C)(C)C(C)(C)C)C1C/C=C/CCOC1OC(CO)C(O)C(O)C1O3612.4Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TBDMS,isomer #1CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3729.8Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TBDMS,isomer #10CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3737.6Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TBDMS,isomer #11CCOC(=O)CC1CCC(O[Si](C)(C)C(C)(C)C)=C1C/C=C/CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3726.7Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TBDMS,isomer #12CCOC(=O)CC1CC=C(O[Si](C)(C)C(C)(C)C)C1C/C=C/CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3735.9Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TBDMS,isomer #13CCOC(=O)CC1CCC(O[Si](C)(C)C(C)(C)C)=C1C/C=C/CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3732.8Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TBDMS,isomer #14CCOC(=O)CC1CC=C(O[Si](C)(C)C(C)(C)C)C1C/C=C/CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3744.7Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TBDMS,isomer #2CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3710.4Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TBDMS,isomer #3CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3731.2Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TBDMS,isomer #4CCOC(=O)CC1CCC(O[Si](C)(C)C(C)(C)C)=C1C/C=C/CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O3745.0Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TBDMS,isomer #5CCOC(=O)CC1CC=C(O[Si](C)(C)C(C)(C)C)C1C/C=C/CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O3751.7Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TBDMS,isomer #6CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3718.7Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TBDMS,isomer #7CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3730.1Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TBDMS,isomer #8CCOC(=O)CC1CCC(O[Si](C)(C)C(C)(C)C)=C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3752.6Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TBDMS,isomer #9CCOC(=O)CC1CC=C(O[Si](C)(C)C(C)(C)C)C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3761.3Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #1CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3919.8Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #10CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3911.2Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #11CCOC(=O)CC1CCC(O[Si](C)(C)C(C)(C)C)=C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3924.1Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #12CCOC(=O)CC1CC=C(O[Si](C)(C)C(C)(C)C)C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3909.5Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #13CCOC(=O)CC1CCC(O[Si](C)(C)C(C)(C)C)=C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3919.8Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #14CCOC(=O)CC1CC=C(O[Si](C)(C)C(C)(C)C)C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3910.3Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #15CCOC(=O)CC1CCC(O[Si](C)(C)C(C)(C)C)=C1C/C=C/CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3933.3Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #16CCOC(=O)CC1CC=C(O[Si](C)(C)C(C)(C)C)C1C/C=C/CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3922.9Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #2CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3940.3Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #3CCOC(=O)CC1CCC(O[Si](C)(C)C(C)(C)C)=C1C/C=C/CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3937.1Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #4CCOC(=O)CC1CC=C(O[Si](C)(C)C(C)(C)C)C1C/C=C/CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3929.0Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #5CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3928.7Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #6CCOC(=O)CC1CCC(O[Si](C)(C)C(C)(C)C)=C1C/C=C/CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3926.8Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #7CCOC(=O)CC1CC=C(O[Si](C)(C)C(C)(C)C)C1C/C=C/CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3914.6Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #8CCOC(=O)CC1CCC(O[Si](C)(C)C(C)(C)C)=C1C/C=C/CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3928.0Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #9CCOC(=O)CC1CC=C(O[Si](C)(C)C(C)(C)C)C1C/C=C/CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3920.8Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,4TBDMS,isomer #1CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4135.6Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,4TBDMS,isomer #2CCOC(=O)CC1CCC(O[Si](C)(C)C(C)(C)C)=C1C/C=C/CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O4129.5Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,4TBDMS,isomer #3CCOC(=O)CC1CC=C(O[Si](C)(C)C(C)(C)C)C1C/C=C/CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O4086.6Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,4TBDMS,isomer #4CCOC(=O)CC1CCC(O[Si](C)(C)C(C)(C)C)=C1C/C=C/CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C4160.5Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,4TBDMS,isomer #5CCOC(=O)CC1CC=C(O[Si](C)(C)C(C)(C)C)C1C/C=C/CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C4125.2Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,4TBDMS,isomer #6CCOC(=O)CC1CCC(O[Si](C)(C)C(C)(C)C)=C1C/C=C/CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4137.9Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,4TBDMS,isomer #7CCOC(=O)CC1CC=C(O[Si](C)(C)C(C)(C)C)C1C/C=C/CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4091.4Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,4TBDMS,isomer #8CCOC(=O)CC1CCC(O[Si](C)(C)C(C)(C)C)=C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4105.8Semi standard non polar33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,4TBDMS,isomer #9CCOC(=O)CC1CC=C(O[Si](C)(C)C(C)(C)C)C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4064.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 7-epi-12-hydroxyjasmonate glucoside GC-MS (Non-derivatized) - 70eV, Positivesplash10-05g1-7329000000-145c174f02833d43c3192017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 7-epi-12-hydroxyjasmonate glucoside GC-MS (3 TMS) - 70eV, Positivesplash10-014i-4295057000-0cdb1946634a77dfbfb82017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 7-epi-12-hydroxyjasmonate glucoside GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 7-epi-12-hydroxyjasmonate glucoside 10V, Positive-QTOFsplash10-014j-0129300000-996eb878e66c13c155f52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 7-epi-12-hydroxyjasmonate glucoside 20V, Positive-QTOFsplash10-06rb-5975000000-5ef470e5915151216c8c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 7-epi-12-hydroxyjasmonate glucoside 40V, Positive-QTOFsplash10-01qa-9813000000-bb0e4a70d6111e054b872016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 7-epi-12-hydroxyjasmonate glucoside 10V, Negative-QTOFsplash10-014i-5578900000-4dc3622060f41723d0392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 7-epi-12-hydroxyjasmonate glucoside 20V, Negative-QTOFsplash10-0401-6924000000-fce8220e95f09c6c8f972016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 7-epi-12-hydroxyjasmonate glucoside 40V, Negative-QTOFsplash10-0k97-9230000000-26ae5eecb25d3ccb33d32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 7-epi-12-hydroxyjasmonate glucoside 10V, Negative-QTOFsplash10-014i-0101900000-5959bb13cedd2e7cb1932021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 7-epi-12-hydroxyjasmonate glucoside 20V, Negative-QTOFsplash10-05ox-4109000000-319b1a7e00246d4965bf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 7-epi-12-hydroxyjasmonate glucoside 40V, Negative-QTOFsplash10-0036-5946000000-5ce0ad0c483a2f3ded082021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 7-epi-12-hydroxyjasmonate glucoside 10V, Positive-QTOFsplash10-0002-0109100000-72304a5f3bb522514fb42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 7-epi-12-hydroxyjasmonate glucoside 20V, Positive-QTOFsplash10-0fxw-3339000000-9da84f542048204c9f4c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 7-epi-12-hydroxyjasmonate glucoside 40V, Positive-QTOFsplash10-0a4l-9023000000-e41798378b9a757fb3f62021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015211
KNApSAcK IDNot Available
Chemspider ID74886455
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751966
PDB IDNot Available
ChEBI ID168758
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.