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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:46:48 UTC
Update Date2022-03-07 02:53:11 UTC
HMDB IDHMDB0031955
Secondary Accession Numbers
  • HMDB31955
Metabolite Identification
Common NameDimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate
DescriptionDimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate, also known as methyl 1-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-indene-2-carboxylic acid, belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring. Based on a literature review very few articles have been published on Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate.
Structure
Data?1563862197
Synonyms
ValueSource
Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetic acidGenerator
Methyl 1-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-indene-2-carboxylic acidHMDB
Dimethyl (1R*,2R*,3R*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetic acidHMDB
Chemical FormulaC20H20O8
Average Molecular Weight388.368
Monoisotopic Molecular Weight388.115817616
IUPAC Namemethyl 1-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-indene-2-carboxylate
Traditional Namemethyl 1-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-indene-2-carboxylate
CAS Registry Number191280-20-3
SMILES
COC(=O)CC1C(C(C2=C1C=C(O)C(O)=C2)C1=CC=C(O)C(O)=C1)C(=O)OC
InChI Identifier
InChI=1S/C20H20O8/c1-27-17(25)8-12-10-6-15(23)16(24)7-11(10)18(19(12)20(26)28-2)9-3-4-13(21)14(22)5-9/h3-7,12,18-19,21-24H,8H2,1-2H3
InChI KeyCWIZKMYGNOEFKO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassIndanes
Sub ClassNot Available
Direct ParentIndanes
Alternative Parents
Substituents
  • Indane
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Methyl ester
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot 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 Solubility0.059 g/LALOGPS
logP2.47ALOGPS
logP2.11ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)8.94ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area133.52 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity98.1 m³·mol⁻¹ChemAxon
Polarizability38.76 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+193.46631661259
DarkChem[M-H]-189.88231661259
DeepCCS[M+H]+193.41330932474
DeepCCS[M-H]-191.05530932474
DeepCCS[M-2H]-224.09630932474
DeepCCS[M+Na]+199.50630932474
AllCCS[M+H]+189.632859911
AllCCS[M+H-H2O]+186.832859911
AllCCS[M+NH4]+192.132859911
AllCCS[M+Na]+192.832859911
AllCCS[M-H]-191.132859911
AllCCS[M+Na-2H]-191.132859911
AllCCS[M+HCOO]-191.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetateCOC(=O)CC1C(C(C2=C1C=C(O)C(O)=C2)C1=CC=C(O)C(O)=C1)C(=O)OC5324.0Standard polar33892256
Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetateCOC(=O)CC1C(C(C2=C1C=C(O)C(O)=C2)C1=CC=C(O)C(O)=C1)C(=O)OC3105.3Standard non polar33892256
Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetateCOC(=O)CC1C(C(C2=C1C=C(O)C(O)=C2)C1=CC=C(O)C(O)=C1)C(=O)OC3461.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,1TMS,isomer #1COC(=O)CC1C2=CC(O[Si](C)(C)C)=C(O)C=C2C(C2=CC=C(O)C(O)=C2)C1C(=O)OC3137.8Semi standard non polar33892256
Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,1TMS,isomer #2COC(=O)CC1C2=CC(O)=C(O[Si](C)(C)C)C=C2C(C2=CC=C(O)C(O)=C2)C1C(=O)OC3107.0Semi standard non polar33892256
Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,1TMS,isomer #3COC(=O)CC1C2=CC(O)=C(O)C=C2C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1C(=O)OC3151.3Semi standard non polar33892256
Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,1TMS,isomer #4COC(=O)CC1C2=CC(O)=C(O)C=C2C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1C(=O)OC3150.9Semi standard non polar33892256
Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,2TMS,isomer #1COC(=O)CC1C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2C(C2=CC=C(O)C(O)=C2)C1C(=O)OC3057.3Semi standard non polar33892256
Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,2TMS,isomer #2COC(=O)CC1C2=CC(O[Si](C)(C)C)=C(O)C=C2C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1C(=O)OC3153.2Semi standard non polar33892256
Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,2TMS,isomer #3COC(=O)CC1C2=CC(O[Si](C)(C)C)=C(O)C=C2C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1C(=O)OC3138.5Semi standard non polar33892256
Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,2TMS,isomer #4COC(=O)CC1C2=CC(O)=C(O[Si](C)(C)C)C=C2C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1C(=O)OC3124.3Semi standard non polar33892256
Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,2TMS,isomer #5COC(=O)CC1C2=CC(O)=C(O[Si](C)(C)C)C=C2C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1C(=O)OC3115.3Semi standard non polar33892256
Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,2TMS,isomer #6COC(=O)CC1C2=CC(O)=C(O)C=C2C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1C(=O)OC3079.9Semi standard non polar33892256
Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,3TMS,isomer #1COC(=O)CC1C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1C(=O)OC3148.6Semi standard non polar33892256
Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,3TMS,isomer #2COC(=O)CC1C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1C(=O)OC3145.0Semi standard non polar33892256
Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,3TMS,isomer #3COC(=O)CC1C2=CC(O[Si](C)(C)C)=C(O)C=C2C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1C(=O)OC3171.2Semi standard non polar33892256
Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,3TMS,isomer #4COC(=O)CC1C2=CC(O)=C(O[Si](C)(C)C)C=C2C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1C(=O)OC3149.6Semi standard non polar33892256
Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,4TMS,isomer #1COC(=O)CC1C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1C(=O)OC3198.6Semi standard non polar33892256
Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,1TBDMS,isomer #1COC(=O)CC1C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C2C(C2=CC=C(O)C(O)=C2)C1C(=O)OC3448.3Semi standard non polar33892256
Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,1TBDMS,isomer #2COC(=O)CC1C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C2C(C2=CC=C(O)C(O)=C2)C1C(=O)OC3423.0Semi standard non polar33892256
Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,1TBDMS,isomer #3COC(=O)CC1C2=CC(O)=C(O)C=C2C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1C(=O)OC3456.0Semi standard non polar33892256
Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,1TBDMS,isomer #4COC(=O)CC1C2=CC(O)=C(O)C=C2C(C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1C(=O)OC3441.6Semi standard non polar33892256
Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,2TBDMS,isomer #1COC(=O)CC1C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2C(C2=CC=C(O)C(O)=C2)C1C(=O)OC3591.0Semi standard non polar33892256
Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,2TBDMS,isomer #2COC(=O)CC1C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C2C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1C(=O)OC3656.9Semi standard non polar33892256
Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,2TBDMS,isomer #3COC(=O)CC1C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C2C(C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1C(=O)OC3619.6Semi standard non polar33892256
Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,2TBDMS,isomer #4COC(=O)CC1C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C2C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1C(=O)OC3623.5Semi standard non polar33892256
Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,2TBDMS,isomer #5COC(=O)CC1C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C2C(C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1C(=O)OC3592.1Semi standard non polar33892256
Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,2TBDMS,isomer #6COC(=O)CC1C2=CC(O)=C(O)C=C2C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1C(=O)OC3574.1Semi standard non polar33892256
Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,3TBDMS,isomer #1COC(=O)CC1C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1C(=O)OC3794.4Semi standard non polar33892256
Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,3TBDMS,isomer #2COC(=O)CC1C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2C(C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1C(=O)OC3764.8Semi standard non polar33892256
Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,3TBDMS,isomer #3COC(=O)CC1C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C2C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1C(=O)OC3793.6Semi standard non polar33892256
Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,3TBDMS,isomer #4COC(=O)CC1C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C2C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1C(=O)OC3747.2Semi standard non polar33892256
Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate,4TBDMS,isomer #1COC(=O)CC1C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1C(=O)OC3912.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-0019000000-d9ada66294732f11266c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate GC-MS (4 TMS) - 70eV, Positivesplash10-03di-0000009000-9037a8e6623834d9b5372017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate 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 - Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate 10V, Positive-QTOFsplash10-0a4r-0009000000-c1b9e547b1bf5ac8964e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate 20V, Positive-QTOFsplash10-0ab9-1529000000-f372fd94ea971f2972102016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate 40V, Positive-QTOFsplash10-014j-0091000000-5443b0bef962423c7f222016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate 10V, Negative-QTOFsplash10-052r-0009000000-3842794f93dfb95986632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate 20V, Negative-QTOFsplash10-0a4r-1009000000-1d3d951f9dbebc9794452016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate 40V, Negative-QTOFsplash10-056v-2139000000-4b37479649385977dbbf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate 10V, Positive-QTOFsplash10-0550-0019000000-6b51f6ea9d8f0e5af2a72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate 20V, Positive-QTOFsplash10-056s-0049000000-62f3596ff6c027dfa0192021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate 40V, Positive-QTOFsplash10-05di-0296000000-4b33789bf3bc12468df92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate 10V, Negative-QTOFsplash10-052s-0039000000-be3a099b279b89772b502021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate 20V, Negative-QTOFsplash10-056r-0059000000-97aa3bf74751d5401fa42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate 40V, Negative-QTOFsplash10-0a6r-1194000000-5d4797733358efce4ff52021-09-24Wishart 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 IDFDB008647
KNApSAcK IDNot Available
Chemspider ID35013419
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751224
PDB IDNot Available
ChEBI ID173285
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .