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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:41:57 UTC
Update Date2022-03-07 02:55:20 UTC
HMDB IDHMDB0037449
Secondary Accession Numbers
  • HMDB37449
Metabolite Identification
Common NameIsoswertiajaponin
DescriptionIsoswertiajaponin belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone. Isoswertiajaponin has been detected, but not quantified in, green vegetables and nuts. This could make isoswertiajaponin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isoswertiajaponin.
Structure
Data?1563863033
Synonyms
ValueSource
1,3-dihydro-1-Hydroxy-2,1-benzoxaboroleHMDB
1-Hydroxy-3(1H)-1,2-benzoboroxoleHMDB
1-Hydroxy-3H-2,1-benzoxaboroleHMDB
2-(3,4-Dihydroxyphenyl)-8-beta-D-glucopyranosyl-5-hydroxy-7-methoxy-4H-1-benzopyran-4-oneHMDB
2-(Hydroxymethyl)phenylboronic acid dihydrateHMDB
Chemical FormulaC22H22O11
Average Molecular Weight462.4035
Monoisotopic Molecular Weight462.116211546
IUPAC Name2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one
Traditional Name2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CAS Registry Number6980-41-2
SMILES
COC1=C(C2OC(CO)C(O)C(O)C2O)C2=C(C(O)=C1)C(=O)C=C(O2)C1=CC(O)=C(O)C=C1
InChI Identifier
InChI=1S/C22H22O11/c1-31-14-6-12(27)16-11(26)5-13(8-2-3-9(24)10(25)4-8)32-21(16)17(14)22-20(30)19(29)18(28)15(7-23)33-22/h2-6,15,18-20,22-25,27-30H,7H2,1H3
InChI KeyBRYZTZMVXZZLPD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid 8-C-glycosides
Alternative Parents
Substituents
  • Flavonoid-8-c-glycoside
  • 7-methoxyflavonoid-skeleton
  • Hydroxyflavonoid
  • 3'-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Flavone
  • Phenolic glycoside
  • Hexose monosaccharide
  • Glycosyl compound
  • Chromone
  • C-glycosyl compound
  • 1-benzopyran
  • Benzopyran
  • Catechol
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Oxane
  • Monosaccharide
  • Vinylogous acid
  • Heteroaromatic compound
  • Secondary alcohol
  • Ether
  • Dialkyl ether
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point258 - 261 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility2161 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.2 g/LALOGPS
logP0.47ALOGPS
logP-0.21ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)8.29ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area186.37 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity112.5 m³·mol⁻¹ChemAxon
Polarizability44.34 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+207.9930932474
DeepCCS[M-H]-205.59430932474
DeepCCS[M-2H]-238.47830932474
DeepCCS[M+Na]+214.39630932474
AllCCS[M+H]+210.032859911
AllCCS[M+H-H2O]+207.532859911
AllCCS[M+NH4]+212.332859911
AllCCS[M+Na]+212.932859911
AllCCS[M-H]-209.432859911
AllCCS[M+Na-2H]-210.232859911
AllCCS[M+HCOO]-211.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IsoswertiajaponinCOC1=C(C2OC(CO)C(O)C(O)C2O)C2=C(C(O)=C1)C(=O)C=C(O2)C1=CC(O)=C(O)C=C15280.1Standard polar33892256
IsoswertiajaponinCOC1=C(C2OC(CO)C(O)C(O)C2O)C2=C(C(O)=C1)C(=O)C=C(O2)C1=CC(O)=C(O)C=C13951.0Standard non polar33892256
IsoswertiajaponinCOC1=C(C2OC(CO)C(O)C(O)C2O)C2=C(C(O)=C1)C(=O)C=C(O2)C1=CC(O)=C(O)C=C14570.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Isoswertiajaponin,1TMS,isomer #1COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O4495.7Semi standard non polar33892256
Isoswertiajaponin,1TMS,isomer #2COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O4520.5Semi standard non polar33892256
Isoswertiajaponin,1TMS,isomer #3COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O4534.2Semi standard non polar33892256
Isoswertiajaponin,1TMS,isomer #4COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C4499.3Semi standard non polar33892256
Isoswertiajaponin,1TMS,isomer #5COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O4534.4Semi standard non polar33892256
Isoswertiajaponin,1TMS,isomer #6COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O4537.3Semi standard non polar33892256
Isoswertiajaponin,1TMS,isomer #7COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O4548.9Semi standard non polar33892256
Isoswertiajaponin,2TMS,isomer #1COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O4416.0Semi standard non polar33892256
Isoswertiajaponin,2TMS,isomer #10COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4388.1Semi standard non polar33892256
Isoswertiajaponin,2TMS,isomer #11COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4382.0Semi standard non polar33892256
Isoswertiajaponin,2TMS,isomer #12COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O4397.4Semi standard non polar33892256
Isoswertiajaponin,2TMS,isomer #13COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O4376.7Semi standard non polar33892256
Isoswertiajaponin,2TMS,isomer #14COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O4342.6Semi standard non polar33892256
Isoswertiajaponin,2TMS,isomer #15COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4388.5Semi standard non polar33892256
Isoswertiajaponin,2TMS,isomer #16COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C4404.3Semi standard non polar33892256
Isoswertiajaponin,2TMS,isomer #17COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C4387.1Semi standard non polar33892256
Isoswertiajaponin,2TMS,isomer #18COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C4351.3Semi standard non polar33892256
Isoswertiajaponin,2TMS,isomer #19COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O4450.0Semi standard non polar33892256
Isoswertiajaponin,2TMS,isomer #2COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O4399.1Semi standard non polar33892256
Isoswertiajaponin,2TMS,isomer #20COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O4419.5Semi standard non polar33892256
Isoswertiajaponin,2TMS,isomer #21COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O4405.0Semi standard non polar33892256
Isoswertiajaponin,2TMS,isomer #3COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O4369.6Semi standard non polar33892256
Isoswertiajaponin,2TMS,isomer #4COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O4375.8Semi standard non polar33892256
Isoswertiajaponin,2TMS,isomer #5COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O4379.2Semi standard non polar33892256
Isoswertiajaponin,2TMS,isomer #6COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C4355.0Semi standard non polar33892256
Isoswertiajaponin,2TMS,isomer #7COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O4414.1Semi standard non polar33892256
Isoswertiajaponin,2TMS,isomer #8COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O4386.4Semi standard non polar33892256
Isoswertiajaponin,2TMS,isomer #9COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O4353.4Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #1COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O4212.9Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #10COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O4173.7Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #11COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O4162.6Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #12COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C4149.7Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #13COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4225.8Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #14COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4223.8Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #15COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4200.9Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #16COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O4203.7Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #17COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O4180.0Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #18COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4231.2Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #19COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4223.0Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #2COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O4192.9Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #20COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O4221.1Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #21COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4199.5Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #22COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4188.4Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #23COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4170.4Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #24COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4160.0Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #25COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4260.6Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #26COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O4231.2Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #27COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O4203.7Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #28COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4222.2Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #29COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O4196.0Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #3COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O4219.5Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #30COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4194.6Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #31COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4168.7Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #32COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C4205.1Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #33COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C4181.0Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #34COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C4219.5Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #35COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O4273.7Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #4COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O4210.8Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #5COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C4204.4Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #6COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O4213.4Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #7COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O4195.3Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #8COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O4185.9Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #9COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C4171.4Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #1COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O4083.3Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #10COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4084.2Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #11COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O4089.8Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #12COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O4080.4Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #13COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C4075.8Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #14COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4068.3Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #15COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4070.4Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #16COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4050.7Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #17COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4051.5Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #18COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4049.8Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #19COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4037.3Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #2COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O4044.8Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #20COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4149.5Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #21COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O4100.2Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #22COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4074.6Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #23COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4064.5Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #24COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4048.1Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #25COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4039.8Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #26COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4113.9Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #27COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4090.6Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #28COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4083.6Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #29COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4078.8Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #3COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O4111.8Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #30COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4055.3Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #31COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O4131.0Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #32COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4076.8Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #33COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4049.9Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #34COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4091.5Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #35COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C4104.1Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #4COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C4032.6Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #5COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O4025.2Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #6COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O4088.9Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #7COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C4014.4Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #8COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4097.1Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #9COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4110.0Semi standard non polar33892256
Isoswertiajaponin,5TMS,isomer #1COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O4001.9Semi standard non polar33892256
Isoswertiajaponin,5TMS,isomer #10COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4041.5Semi standard non polar33892256
Isoswertiajaponin,5TMS,isomer #11COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4031.3Semi standard non polar33892256
Isoswertiajaponin,5TMS,isomer #12COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4040.1Semi standard non polar33892256
Isoswertiajaponin,5TMS,isomer #13COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4018.6Semi standard non polar33892256
Isoswertiajaponin,5TMS,isomer #14COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4032.4Semi standard non polar33892256
Isoswertiajaponin,5TMS,isomer #15COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4015.4Semi standard non polar33892256
Isoswertiajaponin,5TMS,isomer #16COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4015.6Semi standard non polar33892256
Isoswertiajaponin,5TMS,isomer #17COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4026.2Semi standard non polar33892256
Isoswertiajaponin,5TMS,isomer #18COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3992.9Semi standard non polar33892256
Isoswertiajaponin,5TMS,isomer #19COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3968.6Semi standard non polar33892256
Isoswertiajaponin,5TMS,isomer #2COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O4055.9Semi standard non polar33892256
Isoswertiajaponin,5TMS,isomer #20COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4043.7Semi standard non polar33892256
Isoswertiajaponin,5TMS,isomer #21COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4020.7Semi standard non polar33892256
Isoswertiajaponin,5TMS,isomer #3COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C3991.8Semi standard non polar33892256
Isoswertiajaponin,5TMS,isomer #4COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4003.5Semi standard non polar33892256
Isoswertiajaponin,5TMS,isomer #5COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4009.5Semi standard non polar33892256
Isoswertiajaponin,5TMS,isomer #6COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3994.0Semi standard non polar33892256
Isoswertiajaponin,5TMS,isomer #7COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3983.6Semi standard non polar33892256
Isoswertiajaponin,5TMS,isomer #8COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3987.5Semi standard non polar33892256
Isoswertiajaponin,5TMS,isomer #9COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3970.9Semi standard non polar33892256
Isoswertiajaponin,6TMS,isomer #1COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3966.2Semi standard non polar33892256
Isoswertiajaponin,6TMS,isomer #2COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3982.4Semi standard non polar33892256
Isoswertiajaponin,6TMS,isomer #3COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3955.1Semi standard non polar33892256
Isoswertiajaponin,6TMS,isomer #4COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3954.4Semi standard non polar33892256
Isoswertiajaponin,6TMS,isomer #5COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3944.0Semi standard non polar33892256
Isoswertiajaponin,6TMS,isomer #6COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4015.2Semi standard non polar33892256
Isoswertiajaponin,6TMS,isomer #7COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3965.6Semi standard non polar33892256
Isoswertiajaponin,1TBDMS,isomer #1COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O4756.0Semi standard non polar33892256
Isoswertiajaponin,1TBDMS,isomer #2COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4803.6Semi standard non polar33892256
Isoswertiajaponin,1TBDMS,isomer #3COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4816.8Semi standard non polar33892256
Isoswertiajaponin,1TBDMS,isomer #4COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4808.1Semi standard non polar33892256
Isoswertiajaponin,1TBDMS,isomer #5COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O4780.7Semi standard non polar33892256
Isoswertiajaponin,1TBDMS,isomer #6COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O4786.6Semi standard non polar33892256
Isoswertiajaponin,1TBDMS,isomer #7COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O4799.7Semi standard non polar33892256
Isoswertiajaponin,2TBDMS,isomer #1COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O4877.6Semi standard non polar33892256
Isoswertiajaponin,2TBDMS,isomer #10COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O4864.9Semi standard non polar33892256
Isoswertiajaponin,2TBDMS,isomer #11COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C4889.5Semi standard non polar33892256
Isoswertiajaponin,2TBDMS,isomer #12COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4883.0Semi standard non polar33892256
Isoswertiajaponin,2TBDMS,isomer #13COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4886.0Semi standard non polar33892256
Isoswertiajaponin,2TBDMS,isomer #14COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4841.6Semi standard non polar33892256
Isoswertiajaponin,2TBDMS,isomer #15COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4881.4Semi standard non polar33892256
Isoswertiajaponin,2TBDMS,isomer #16COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4895.8Semi standard non polar33892256
Isoswertiajaponin,2TBDMS,isomer #17COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4893.4Semi standard non polar33892256
Isoswertiajaponin,2TBDMS,isomer #18COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4854.4Semi standard non polar33892256
Isoswertiajaponin,2TBDMS,isomer #19COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O4919.8Semi standard non polar33892256
Isoswertiajaponin,2TBDMS,isomer #2COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O4885.7Semi standard non polar33892256
Isoswertiajaponin,2TBDMS,isomer #20COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O4882.3Semi standard non polar33892256
Isoswertiajaponin,2TBDMS,isomer #21COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O4879.6Semi standard non polar33892256
Isoswertiajaponin,2TBDMS,isomer #3COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O4845.4Semi standard non polar33892256
Isoswertiajaponin,2TBDMS,isomer #4COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4855.0Semi standard non polar33892256
Isoswertiajaponin,2TBDMS,isomer #5COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4870.9Semi standard non polar33892256
Isoswertiajaponin,2TBDMS,isomer #6COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4861.4Semi standard non polar33892256
Isoswertiajaponin,2TBDMS,isomer #7COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4874.8Semi standard non polar33892256
Isoswertiajaponin,2TBDMS,isomer #8COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4868.3Semi standard non polar33892256
Isoswertiajaponin,2TBDMS,isomer #9COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4829.3Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #1COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O4976.7Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #10COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4864.0Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #11COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4889.0Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #12COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4866.1Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #13COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(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)C1O4903.4Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #14COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(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)C4917.5Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #15COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(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)C4899.0Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #16COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4970.9Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #17COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4915.4Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #18COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O4913.9Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #19COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C4932.9Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #2COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O4923.9Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #20COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4906.6Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #21COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O4902.5Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #22COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C4913.1Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #23COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O4866.6Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #24COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C4873.6Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #25COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(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)C4913.1Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #26COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4993.4Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #27COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4934.8Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #28COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4927.8Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #29COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4914.2Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #3COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4917.3Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #30COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4919.1Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #31COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4880.1Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #32COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4979.4Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #33COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4926.9Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #34COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4930.4Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #35COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O5000.7Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #4COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4935.0Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #5COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4924.1Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #6COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O4928.3Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #7COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4906.8Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #8COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4933.1Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #9COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4909.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0h90-3109600000-cf74301d6e01346d0bbe2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (3 TMS) - 70eV, Positivesplash10-03di-0400469000-3c32c04d2a2fec884e272017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (TMS_3_15) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (TMS_3_25) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (TMS_3_28) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (TMS_3_30) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (TMS_3_31) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (TMS_4_10) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (TMS_4_16) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (TMS_4_19) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (TMS_4_20) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (TMS_4_26) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (TMS_4_29) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (TMS_4_30) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (TMS_4_32) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (TMS_4_33) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (TMS_4_34) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (TMS_5_6) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (TMS_5_9) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (TMS_5_10) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (TMS_5_13) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (TMS_5_14) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (TMS_5_15) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoswertiajaponin 10V, Positive-QTOFsplash10-03dj-0000900000-5d0ba845dfa6fdd66e482016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoswertiajaponin 20V, Positive-QTOFsplash10-03dj-3302900000-4660f9b8b43e50ca97922016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoswertiajaponin 40V, Positive-QTOFsplash10-0cfs-4259100000-40ea4ce5218c3eee35b42016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoswertiajaponin 10V, Negative-QTOFsplash10-03di-0001900000-c3a7a23092b5f35b8ffd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoswertiajaponin 20V, Negative-QTOFsplash10-01vo-8327900000-cc0932e845ba4897a51d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoswertiajaponin 40V, Negative-QTOFsplash10-052f-9235100000-fdd2574f933658bc717e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoswertiajaponin 10V, Positive-QTOFsplash10-03di-0000900000-da0899047ad8e98f212f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoswertiajaponin 20V, Positive-QTOFsplash10-03di-0000900000-3f46216c554b38a58d262021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoswertiajaponin 40V, Positive-QTOFsplash10-05fs-0230900000-9c050fe770357487268e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoswertiajaponin 10V, Negative-QTOFsplash10-03di-0000900000-476057ffc8f16d0bbf212021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoswertiajaponin 20V, Negative-QTOFsplash10-03xs-0000900000-9b0806057e7c04f99f6e2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB016508
KNApSAcK IDC00006122
Chemspider ID35014419
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73829966
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1861111
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

General function:
Involved in magnesium ion binding
Specific function:
Catalyzes the O-methylation, and thereby the inactivation, of catecholamine neurotransmitters and catechol hormones. Also shortens the biological half-lives of certain neuroactive drugs, like L-DOPA, alpha-methyl DOPA and isoproterenol.
Gene Name:
COMT
Uniprot ID:
P21964
Molecular weight:
30036.77
Reactions
Isoswertiajaponin → Orientin 7,3'-dimethyl etherdetails
General function:
Involved in sulfotransferase activity
Specific function:
Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:
SULT2B1
Uniprot ID:
O00204
Molecular weight:
39598.595
Reactions
Isoswertiajaponin → ({6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-4H-chromen-8-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)sulfonic aciddetails
Isoswertiajaponin → {2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-4H-chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxidanesulfonic aciddetails
Isoswertiajaponin → {2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-4H-chromen-8-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxidanesulfonic aciddetails
Isoswertiajaponin → {6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-4H-chromen-8-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic aciddetails
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Reactions
Isoswertiajaponin → 3,4,5-trihydroxy-6-(2-hydroxy-5-{5-hydroxy-7-methoxy-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-2-yl}phenoxy)oxane-2-carboxylic aciddetails
Isoswertiajaponin → 3,4,5-trihydroxy-6-(2-hydroxy-4-{5-hydroxy-7-methoxy-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-2-yl}phenoxy)oxane-2-carboxylic aciddetails
Isoswertiajaponin → 6-{[2-(3,4-dihydroxyphenyl)-7-methoxy-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
General function:
sulfotransferase activity
Specific function:
Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:
SULT1A3
Uniprot ID:
P0DMM9
Molecular weight:
34195.96
Reactions
Isoswertiajaponin → (2-hydroxy-5-{5-hydroxy-7-methoxy-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-2-yl}phenyl)oxidanesulfonic aciddetails