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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:31:29 UTC
Update Date2022-03-07 02:54:11 UTC
HMDB IDHMDB0034635
Secondary Accession Numbers
  • HMDB34635
Metabolite Identification
Common NameEsculentoside E
DescriptionEsculentoside E, also known as phytolaccoside g, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Esculentoside E.
Structure
Data?1563862595
Synonyms
ValueSource
Phytolaccoside gMeSH
11-Hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylateGenerator
Esculentoside eMeSH
Chemical FormulaC35H54O11
Average Molecular Weight650.7967
Monoisotopic Molecular Weight650.36661257
IUPAC Name11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylic acid
Traditional Name11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid
CAS Registry Number65649-36-7
SMILES
CC1(CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C35H54O11/c1-30(28(41)42)10-12-35(29(43)44)13-11-33(4)18(19(35)14-30)6-7-23-31(2)15-20(37)26(46-27-25(40)24(39)21(38)16-45-27)32(3,17-36)22(31)8-9-34(23,33)5/h6,19-27,36-40H,7-17H2,1-5H3,(H,41,42)(H,43,44)
InChI KeyUERRXLUEVHKNBY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • 12-hydroxysteroid
  • Hydroxysteroid
  • Steroid
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Monosaccharide
  • Dicarboxylic acid or derivatives
  • Cyclic alcohol
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Acetal
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Alcohol
  • Organooxygen compound
  • Carbonyl group
  • Primary alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility2.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.11 g/LALOGPS
logP1.6ALOGPS
logP2.29ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)4.12ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area194.21 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity164.93 m³·mol⁻¹ChemAxon
Polarizability70.69 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+246.77231661259
DarkChem[M-H]-232.19431661259
DeepCCS[M-2H]-272.51630932474
DeepCCS[M+Na]+247.61530932474
AllCCS[M+H]+245.032859911
AllCCS[M+H-H2O]+244.432859911
AllCCS[M+NH4]+245.632859911
AllCCS[M+Na]+245.732859911
AllCCS[M-H]-228.232859911
AllCCS[M+Na-2H]-232.132859911
AllCCS[M+HCOO]-236.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Esculentoside ECC1(CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O)C(O)=O3400.0Standard polar33892256
Esculentoside ECC1(CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O)C(O)=O4602.0Standard non polar33892256
Esculentoside ECC1(CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O)C(O)=O5335.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Esculentoside E,1TMS,isomer #1CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C15362.2Semi standard non polar33892256
Esculentoside E,1TMS,isomer #2CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O[Si](C)(C)C)C(O)C6O)C(C)(CO)C5CCC43C)C2C15365.4Semi standard non polar33892256
Esculentoside E,1TMS,isomer #3CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15324.8Semi standard non polar33892256
Esculentoside E,1TMS,isomer #4CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C15312.1Semi standard non polar33892256
Esculentoside E,1TMS,isomer #5CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15350.4Semi standard non polar33892256
Esculentoside E,1TMS,isomer #6CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C15247.9Semi standard non polar33892256
Esculentoside E,1TMS,isomer #7CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C15284.3Semi standard non polar33892256
Esculentoside E,2TMS,isomer #1CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C15237.7Semi standard non polar33892256
Esculentoside E,2TMS,isomer #10CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C15283.9Semi standard non polar33892256
Esculentoside E,2TMS,isomer #11CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O[Si](C)(C)C)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15319.6Semi standard non polar33892256
Esculentoside E,2TMS,isomer #12CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15162.0Semi standard non polar33892256
Esculentoside E,2TMS,isomer #13CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15115.8Semi standard non polar33892256
Esculentoside E,2TMS,isomer #14CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C15272.4Semi standard non polar33892256
Esculentoside E,2TMS,isomer #15CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O[Si](C)(C)C)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15250.0Semi standard non polar33892256
Esculentoside E,2TMS,isomer #16CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C15177.0Semi standard non polar33892256
Esculentoside E,2TMS,isomer #17CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C15131.8Semi standard non polar33892256
Esculentoside E,2TMS,isomer #18CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15253.2Semi standard non polar33892256
Esculentoside E,2TMS,isomer #19CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15215.1Semi standard non polar33892256
Esculentoside E,2TMS,isomer #2CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C15194.4Semi standard non polar33892256
Esculentoside E,2TMS,isomer #20CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15173.0Semi standard non polar33892256
Esculentoside E,2TMS,isomer #21CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C15099.8Semi standard non polar33892256
Esculentoside E,2TMS,isomer #3CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OCC(O[Si](C)(C)C)C(O)C6O)C(C)(CO)C5CCC43C)C2C15333.2Semi standard non polar33892256
Esculentoside E,2TMS,isomer #4CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OCC(O)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15269.4Semi standard non polar33892256
Esculentoside E,2TMS,isomer #5CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OCC(O)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C15272.0Semi standard non polar33892256
Esculentoside E,2TMS,isomer #6CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OCC(O)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15321.9Semi standard non polar33892256
Esculentoside E,2TMS,isomer #7CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O[Si](C)(C)C)C(O)C6O)C(C)(CO)C5CCC43C)C2C15235.1Semi standard non polar33892256
Esculentoside E,2TMS,isomer #8CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O[Si](C)(C)C)C(O)C6O)C(C)(CO)C5CCC43C)C2C15191.5Semi standard non polar33892256
Esculentoside E,2TMS,isomer #9CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15299.2Semi standard non polar33892256
Esculentoside E,3TMS,isomer #1CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C14971.6Semi standard non polar33892256
Esculentoside E,3TMS,isomer #10CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15196.1Semi standard non polar33892256
Esculentoside E,3TMS,isomer #11CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OCC(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C15187.1Semi standard non polar33892256
Esculentoside E,3TMS,isomer #12CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OCC(O[Si](C)(C)C)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15223.0Semi standard non polar33892256
Esculentoside E,3TMS,isomer #13CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OCC(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C15171.0Semi standard non polar33892256
Esculentoside E,3TMS,isomer #14CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OCC(O)C(O[Si](C)(C)C)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15132.7Semi standard non polar33892256
Esculentoside E,3TMS,isomer #15CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OCC(O)C(O)C6O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15162.5Semi standard non polar33892256
Esculentoside E,3TMS,isomer #16CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O[Si](C)(C)C)C(O)C6O)C(C)(CO)C5CCC43C)C2C14956.3Semi standard non polar33892256
Esculentoside E,3TMS,isomer #17CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15064.5Semi standard non polar33892256
Esculentoside E,3TMS,isomer #18CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C15060.9Semi standard non polar33892256
Esculentoside E,3TMS,isomer #19CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O[Si](C)(C)C)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15088.7Semi standard non polar33892256
Esculentoside E,3TMS,isomer #2CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OCC(O[Si](C)(C)C)C(O)C6O)C(C)(CO)C5CCC43C)C2C15116.5Semi standard non polar33892256
Esculentoside E,3TMS,isomer #20CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15025.3Semi standard non polar33892256
Esculentoside E,3TMS,isomer #21CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C15022.7Semi standard non polar33892256
Esculentoside E,3TMS,isomer #22CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O[Si](C)(C)C)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15052.6Semi standard non polar33892256
Esculentoside E,3TMS,isomer #23CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C15215.9Semi standard non polar33892256
Esculentoside E,3TMS,isomer #24CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15165.8Semi standard non polar33892256
Esculentoside E,3TMS,isomer #25CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15156.0Semi standard non polar33892256
Esculentoside E,3TMS,isomer #26CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C14863.8Semi standard non polar33892256
Esculentoside E,3TMS,isomer #27CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C15046.1Semi standard non polar33892256
Esculentoside E,3TMS,isomer #28CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O[Si](C)(C)C)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C14997.0Semi standard non polar33892256
Esculentoside E,3TMS,isomer #29CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C15007.5Semi standard non polar33892256
Esculentoside E,3TMS,isomer #3CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OCC(O)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15028.4Semi standard non polar33892256
Esculentoside E,3TMS,isomer #30CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O[Si](C)(C)C)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C14959.5Semi standard non polar33892256
Esculentoside E,3TMS,isomer #31CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15144.0Semi standard non polar33892256
Esculentoside E,3TMS,isomer #32CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C14909.9Semi standard non polar33892256
Esculentoside E,3TMS,isomer #33CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15036.7Semi standard non polar33892256
Esculentoside E,3TMS,isomer #34CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15000.0Semi standard non polar33892256
Esculentoside E,3TMS,isomer #35CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C14945.6Semi standard non polar33892256
Esculentoside E,3TMS,isomer #4CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OCC(O)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C15067.2Semi standard non polar33892256
Esculentoside E,3TMS,isomer #5CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OCC(O)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15109.1Semi standard non polar33892256
Esculentoside E,3TMS,isomer #6CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OCC(O[Si](C)(C)C)C(O)C6O)C(C)(CO)C5CCC43C)C2C15076.8Semi standard non polar33892256
Esculentoside E,3TMS,isomer #7CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OCC(O)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C14988.1Semi standard non polar33892256
Esculentoside E,3TMS,isomer #8CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OCC(O)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C15026.4Semi standard non polar33892256
Esculentoside E,3TMS,isomer #9CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OCC(O)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15072.1Semi standard non polar33892256
Esculentoside E,1TBDMS,isomer #1CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C15587.2Semi standard non polar33892256
Esculentoside E,1TBDMS,isomer #2CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(CO)C5CCC43C)C2C15591.7Semi standard non polar33892256
Esculentoside E,1TBDMS,isomer #3CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15554.3Semi standard non polar33892256
Esculentoside E,1TBDMS,isomer #4CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C15540.2Semi standard non polar33892256
Esculentoside E,1TBDMS,isomer #5CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C15561.0Semi standard non polar33892256
Esculentoside E,1TBDMS,isomer #6CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C15483.7Semi standard non polar33892256
Esculentoside E,1TBDMS,isomer #7CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C15514.9Semi standard non polar33892256
Esculentoside E,2TBDMS,isomer #1CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C15667.5Semi standard non polar33892256
Esculentoside E,2TBDMS,isomer #10CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O[Si](C)(C)C(C)(C)C)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C15726.9Semi standard non polar33892256
Esculentoside E,2TBDMS,isomer #11CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C15742.8Semi standard non polar33892256
Esculentoside E,2TBDMS,isomer #12CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15598.0Semi standard non polar33892256
Esculentoside E,2TBDMS,isomer #13CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15559.4Semi standard non polar33892256
Esculentoside E,2TBDMS,isomer #14CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O[Si](C)(C)C(C)(C)C)C6O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C15720.0Semi standard non polar33892256
Esculentoside E,2TBDMS,isomer #15CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C15681.8Semi standard non polar33892256
Esculentoside E,2TBDMS,isomer #16CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C15610.9Semi standard non polar33892256
Esculentoside E,2TBDMS,isomer #17CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C15572.6Semi standard non polar33892256
Esculentoside E,2TBDMS,isomer #18CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C15672.5Semi standard non polar33892256
Esculentoside E,2TBDMS,isomer #19CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C15627.9Semi standard non polar33892256
Esculentoside E,2TBDMS,isomer #2CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C15629.3Semi standard non polar33892256
Esculentoside E,2TBDMS,isomer #20CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C15592.8Semi standard non polar33892256
Esculentoside E,2TBDMS,isomer #21CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C15521.6Semi standard non polar33892256
Esculentoside E,2TBDMS,isomer #3CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(OC6OCC(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(CO)C5CCC43C)C2C15774.8Semi standard non polar33892256
Esculentoside E,2TBDMS,isomer #4CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(OC6OCC(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15716.6Semi standard non polar33892256
Esculentoside E,2TBDMS,isomer #5CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(OC6OCC(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C15708.8Semi standard non polar33892256
Esculentoside E,2TBDMS,isomer #6CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(OC6OCC(O)C(O)C6O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C15735.3Semi standard non polar33892256
Esculentoside E,2TBDMS,isomer #7CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(CO)C5CCC43C)C2C15667.4Semi standard non polar33892256
Esculentoside E,2TBDMS,isomer #8CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(CO)C5CCC43C)C2C15631.9Semi standard non polar33892256
Esculentoside E,2TBDMS,isomer #9CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15748.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_2_17) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_2_18) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Esculentoside E 10V, Positive-QTOFsplash10-0uyi-0000379000-cbbb6f7dbcab05dd43242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Esculentoside E 20V, Positive-QTOFsplash10-0udi-0100492000-34fa34dfe1bff60704f52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Esculentoside E 40V, Positive-QTOFsplash10-00di-1111940000-d85b2fabb7ca1d11b8922016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Esculentoside E 10V, Negative-QTOFsplash10-0002-1100249000-f10d1fd71c642bb86b492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Esculentoside E 20V, Negative-QTOFsplash10-00lj-0100974000-6695b1f396283ee372882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Esculentoside E 40V, Negative-QTOFsplash10-00du-3000920000-f86c11e5233cbd62fe8c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Esculentoside E 10V, Positive-QTOFsplash10-0udi-0000069000-e36491674f4a4a72719e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Esculentoside E 20V, Positive-QTOFsplash10-0ul0-0109323000-0c30e3cd92dda8e948062021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Esculentoside E 40V, Positive-QTOFsplash10-014i-1905420000-2a90047829b1274ec8742021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Esculentoside E 10V, Negative-QTOFsplash10-0002-0000009000-b9d937ef44dd3f3c09c22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Esculentoside E 20V, Negative-QTOFsplash10-054p-9700422000-ce76f3164876284d8c622021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Esculentoside E 40V, Negative-QTOFsplash10-052f-9500730000-d3b73e7faf06ace7302f2021-09-24Wishart 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 IDFDB013158
KNApSAcK IDC00057490
Chemspider ID26502720
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53462068
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1844691
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.