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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:46:42 UTC
Update Date2022-03-07 02:54:59 UTC
HMDB IDHMDB0036617
Secondary Accession Numbers
  • HMDB36617
Metabolite Identification
Common Name(+)-Chebulic acid
Description(+)-Chebulic acid belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups (+)-Chebulic acid has been detected, but not quantified in, fruits. This could make (+)-chebulic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (+)-Chebulic acid.
Structure
Data?1563862898
Synonyms
ValueSource
(+)-ChebulateGenerator
2-(3-Carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-4-yl)butanedioateHMDB
Chemical FormulaC14H12O11
Average Molecular Weight356.2385
Monoisotopic Molecular Weight356.037961226
IUPAC Name2-(3-carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-4-yl)butanedioic acid
Traditional Namechebulic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CC(C1C(OC(=O)C2=CC(O)=C(O)C(O)=C12)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C14H12O11/c15-5-1-4-7(10(19)9(5)18)8(3(12(20)21)2-6(16)17)11(13(22)23)25-14(4)24/h1,3,8,11,15,18-19H,2H2,(H,16,17)(H,20,21)(H,22,23)
InChI KeyCOZMWVAACFYLBI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTetracarboxylic acids and derivatives
Direct ParentTetracarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tetracarboxylic acid or derivatives
  • Gallic acid or derivatives
  • Benzopyran
  • Isochromane
  • 2-benzopyran
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Carboxylic acid ester
  • Lactone
  • Carboxylic acid
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
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 Solubility5.32 g/LALOGPS
logP1.62ALOGPS
logP-0.25ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)2.49ChemAxon
pKa (Strongest Basic)-6.1ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area198.89 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity74.74 m³·mol⁻¹ChemAxon
Polarizability29.96 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+179.70731661259
DarkChem[M-H]-173.10231661259
DeepCCS[M-2H]-216.12130932474
DeepCCS[M+Na]+192.41230932474
AllCCS[M+H]+175.932859911
AllCCS[M+H-H2O]+172.932859911
AllCCS[M+NH4]+178.632859911
AllCCS[M+Na]+179.432859911
AllCCS[M-H]-172.932859911
AllCCS[M+Na-2H]-172.532859911
AllCCS[M+HCOO]-172.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(+)-Chebulic acidOC(=O)CC(C1C(OC(=O)C2=CC(O)=C(O)C(O)=C12)C(O)=O)C(O)=O5026.4Standard polar33892256
(+)-Chebulic acidOC(=O)CC(C1C(OC(=O)C2=CC(O)=C(O)C(O)=C12)C(O)=O)C(O)=O2506.9Standard non polar33892256
(+)-Chebulic acidOC(=O)CC(C1C(OC(=O)C2=CC(O)=C(O)C(O)=C12)C(O)=O)C(O)=O3151.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(+)-Chebulic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O)C(O)=C2O)C(=O)OC1C(=O)O3114.7Semi standard non polar33892256
(+)-Chebulic acid,1TMS,isomer #2C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C(C(CC(=O)O)C(=O)O)C(C(=O)O)OC2=O3095.7Semi standard non polar33892256
(+)-Chebulic acid,1TMS,isomer #3C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(=O)O)C(C(CC(=O)O)C(=O)O)C2=C1O3045.7Semi standard non polar33892256
(+)-Chebulic acid,1TMS,isomer #4C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C(C(CC(=O)O)C(=O)O)C(C(=O)O)OC2=O3038.5Semi standard non polar33892256
(+)-Chebulic acid,1TMS,isomer #5C[Si](C)(C)OC(=O)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C1C(CC(=O)O)C(=O)O3139.4Semi standard non polar33892256
(+)-Chebulic acid,1TMS,isomer #6C[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O)C(O)=C2O)C(=O)OC1C(=O)O3128.7Semi standard non polar33892256
(+)-Chebulic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)C1C2=C(C=C(O)C(O)=C2O)C(=O)OC1C(=O)O3013.9Semi standard non polar33892256
(+)-Chebulic acid,2TMS,isomer #10C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(=O)O)C(C(CC(=O)O)C(=O)O)C2=C1O[Si](C)(C)C2923.2Semi standard non polar33892256
(+)-Chebulic acid,2TMS,isomer #11C[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O)C(O[Si](C)(C)C)=C2O)C(=O)OC1C(=O)O2977.9Semi standard non polar33892256
(+)-Chebulic acid,2TMS,isomer #12C[Si](C)(C)OC(=O)C1OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2C1C(CC(=O)O)C(=O)O2981.6Semi standard non polar33892256
(+)-Chebulic acid,2TMS,isomer #13C[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O)C(O)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O2957.9Semi standard non polar33892256
(+)-Chebulic acid,2TMS,isomer #14C[Si](C)(C)OC(=O)C1OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2C1C(CC(=O)O)C(=O)O2969.9Semi standard non polar33892256
(+)-Chebulic acid,2TMS,isomer #15C[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O)C(O)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C3057.3Semi standard non polar33892256
(+)-Chebulic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O[Si](C)(C)C)C(O)=C2O)C(=O)OC1C(=O)O2994.7Semi standard non polar33892256
(+)-Chebulic acid,2TMS,isomer #3C[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O)C(O[Si](C)(C)C)=C2O)C(=O)OC1C(=O)O2973.0Semi standard non polar33892256
(+)-Chebulic acid,2TMS,isomer #4C[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O)C(O)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O2957.8Semi standard non polar33892256
(+)-Chebulic acid,2TMS,isomer #5C[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O)C(O)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C3046.1Semi standard non polar33892256
(+)-Chebulic acid,2TMS,isomer #6C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C(C(CC(=O)O)C(=O)O)C(C(=O)O)OC2=O2973.2Semi standard non polar33892256
(+)-Chebulic acid,2TMS,isomer #7C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C(C(CC(=O)O)C(=O)O)C(C(=O)O)OC2=O3009.6Semi standard non polar33892256
(+)-Chebulic acid,2TMS,isomer #8C[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O[Si](C)(C)C)C(O)=C2O)C(=O)OC1C(=O)O3011.2Semi standard non polar33892256
(+)-Chebulic acid,2TMS,isomer #9C[Si](C)(C)OC(=O)C1OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O)=C2C1C(CC(=O)O)C(=O)O3017.3Semi standard non polar33892256
(+)-Chebulic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)C1C2=C(C=C(O[Si](C)(C)C)C(O)=C2O)C(=O)OC1C(=O)O2897.0Semi standard non polar33892256
(+)-Chebulic acid,3TMS,isomer #10C[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O)C(O)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O[Si](C)(C)C2918.2Semi standard non polar33892256
(+)-Chebulic acid,3TMS,isomer #11C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C(C(CC(=O)O)C(=O)O)C(C(=O)O)OC2=O2961.2Semi standard non polar33892256
(+)-Chebulic acid,3TMS,isomer #12C[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O[Si](C)(C)C)C(O)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O2928.3Semi standard non polar33892256
(+)-Chebulic acid,3TMS,isomer #13C[Si](C)(C)OC(=O)C1OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2C1C(CC(=O)O)C(=O)O2942.3Semi standard non polar33892256
(+)-Chebulic acid,3TMS,isomer #14C[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2O)C(=O)OC1C(=O)O2951.0Semi standard non polar33892256
(+)-Chebulic acid,3TMS,isomer #15C[Si](C)(C)OC(=O)C1OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C2C1C(CC(=O)O)C(=O)O2965.5Semi standard non polar33892256
(+)-Chebulic acid,3TMS,isomer #16C[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O[Si](C)(C)C)C(O)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C2939.6Semi standard non polar33892256
(+)-Chebulic acid,3TMS,isomer #17C[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O)C(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O2922.1Semi standard non polar33892256
(+)-Chebulic acid,3TMS,isomer #18C[Si](C)(C)OC(=O)C1OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C1C(CC(=O)O)C(=O)O2926.1Semi standard non polar33892256
(+)-Chebulic acid,3TMS,isomer #19C[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O)C(O[Si](C)(C)C)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C2935.5Semi standard non polar33892256
(+)-Chebulic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)C1C2=C(C=C(O)C(O[Si](C)(C)C)=C2O)C(=O)OC1C(=O)O2942.4Semi standard non polar33892256
(+)-Chebulic acid,3TMS,isomer #20C[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O)C(O)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O[Si](C)(C)C2926.5Semi standard non polar33892256
(+)-Chebulic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)C1C2=C(C=C(O)C(O)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O2883.3Semi standard non polar33892256
(+)-Chebulic acid,3TMS,isomer #4C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)C1C2=C(C=C(O)C(O)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C2942.3Semi standard non polar33892256
(+)-Chebulic acid,3TMS,isomer #5C[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2O)C(=O)OC1C(=O)O2946.4Semi standard non polar33892256
(+)-Chebulic acid,3TMS,isomer #6C[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O[Si](C)(C)C)C(O)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O2924.0Semi standard non polar33892256
(+)-Chebulic acid,3TMS,isomer #7C[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O[Si](C)(C)C)C(O)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C2931.6Semi standard non polar33892256
(+)-Chebulic acid,3TMS,isomer #8C[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O)C(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O2917.6Semi standard non polar33892256
(+)-Chebulic acid,3TMS,isomer #9C[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O)C(O[Si](C)(C)C)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C2927.3Semi standard non polar33892256
(+)-Chebulic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)C1C2=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2O)C(=O)OC1C(=O)O2950.8Semi standard non polar33892256
(+)-Chebulic acid,4TMS,isomer #10C[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O)C(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O[Si](C)(C)C2908.5Semi standard non polar33892256
(+)-Chebulic acid,4TMS,isomer #11C[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O2954.5Semi standard non polar33892256
(+)-Chebulic acid,4TMS,isomer #12C[Si](C)(C)OC(=O)C1OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C1C(CC(=O)O)C(=O)O2965.1Semi standard non polar33892256
(+)-Chebulic acid,4TMS,isomer #13C[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O[Si](C)(C)C)C(O)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O[Si](C)(C)C2905.0Semi standard non polar33892256
(+)-Chebulic acid,4TMS,isomer #14C[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C2938.4Semi standard non polar33892256
(+)-Chebulic acid,4TMS,isomer #15C[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O)C(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O[Si](C)(C)C2917.5Semi standard non polar33892256
(+)-Chebulic acid,4TMS,isomer #2C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)C1C2=C(C=C(O[Si](C)(C)C)C(O)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O2921.0Semi standard non polar33892256
(+)-Chebulic acid,4TMS,isomer #3C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)C1C2=C(C=C(O[Si](C)(C)C)C(O)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C2852.2Semi standard non polar33892256
(+)-Chebulic acid,4TMS,isomer #4C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)C1C2=C(C=C(O)C(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O2934.2Semi standard non polar33892256
(+)-Chebulic acid,4TMS,isomer #5C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)C1C2=C(C=C(O)C(O[Si](C)(C)C)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C2927.1Semi standard non polar33892256
(+)-Chebulic acid,4TMS,isomer #6C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)C1C2=C(C=C(O)C(O)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O[Si](C)(C)C2838.3Semi standard non polar33892256
(+)-Chebulic acid,4TMS,isomer #7C[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O2947.5Semi standard non polar33892256
(+)-Chebulic acid,4TMS,isomer #8C[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C2933.0Semi standard non polar33892256
(+)-Chebulic acid,4TMS,isomer #9C[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O[Si](C)(C)C)C(O)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O[Si](C)(C)C2894.9Semi standard non polar33892256
(+)-Chebulic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)C1C2=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O2960.6Semi standard non polar33892256
(+)-Chebulic acid,5TMS,isomer #2C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)C1C2=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C2951.8Semi standard non polar33892256
(+)-Chebulic acid,5TMS,isomer #3C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)C1C2=C(C=C(O[Si](C)(C)C)C(O)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O[Si](C)(C)C2928.3Semi standard non polar33892256
(+)-Chebulic acid,5TMS,isomer #4C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)C1C2=C(C=C(O)C(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O[Si](C)(C)C2922.1Semi standard non polar33892256
(+)-Chebulic acid,5TMS,isomer #5C[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O[Si](C)(C)C2945.0Semi standard non polar33892256
(+)-Chebulic acid,5TMS,isomer #6C[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O[Si](C)(C)C2944.1Semi standard non polar33892256
(+)-Chebulic acid,6TMS,isomer #1C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)C1C2=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O[Si](C)(C)C2948.7Semi standard non polar33892256
(+)-Chebulic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O)C(O)=C2O)C(=O)OC1C(=O)O3410.3Semi standard non polar33892256
(+)-Chebulic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C(C(CC(=O)O)C(=O)O)C(C(=O)O)OC2=O3379.6Semi standard non polar33892256
(+)-Chebulic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(=O)O)C(C(CC(=O)O)C(=O)O)C2=C1O3336.4Semi standard non polar33892256
(+)-Chebulic acid,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=C1C(C(CC(=O)O)C(=O)O)C(C(=O)O)OC2=O3328.1Semi standard non polar33892256
(+)-Chebulic acid,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C1C(CC(=O)O)C(=O)O3422.8Semi standard non polar33892256
(+)-Chebulic acid,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O)C(O)=C2O)C(=O)OC1C(=O)O3403.9Semi standard non polar33892256
(+)-Chebulic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)C1C2=C(C=C(O)C(O)=C2O)C(=O)OC1C(=O)O3520.6Semi standard non polar33892256
(+)-Chebulic acid,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(=O)O)C(C(CC(=O)O)C(=O)O)C2=C1O[Si](C)(C)C(C)(C)C3435.4Semi standard non polar33892256
(+)-Chebulic acid,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2O)C(=O)OC1C(=O)O3502.5Semi standard non polar33892256
(+)-Chebulic acid,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=O)C1OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2C1C(CC(=O)O)C(=O)O3488.9Semi standard non polar33892256
(+)-Chebulic acid,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O)C(O)=C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)O3463.6Semi standard non polar33892256
(+)-Chebulic acid,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC(=O)C1OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C1C(CC(=O)O)C(=O)O3466.7Semi standard non polar33892256
(+)-Chebulic acid,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O)C(O)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C(C)(C)C3555.5Semi standard non polar33892256
(+)-Chebulic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2O)C(=O)OC1C(=O)O3484.8Semi standard non polar33892256
(+)-Chebulic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2O)C(=O)OC1C(=O)O3520.6Semi standard non polar33892256
(+)-Chebulic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O)C(O)=C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)O3466.5Semi standard non polar33892256
(+)-Chebulic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O)C(O)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C(C)(C)C3547.6Semi standard non polar33892256
(+)-Chebulic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1O)C(C(CC(=O)O)C(=O)O)C(C(=O)O)OC2=O3458.8Semi standard non polar33892256
(+)-Chebulic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C(C)(C)C)C(C(CC(=O)O)C(=O)O)C(C(=O)O)OC2=O3466.8Semi standard non polar33892256
(+)-Chebulic acid,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2O)C(=O)OC1C(=O)O3485.3Semi standard non polar33892256
(+)-Chebulic acid,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)C1OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C2C1C(CC(=O)O)C(=O)O3495.6Semi standard non polar33892256
(+)-Chebulic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)C1C2=C(C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2O)C(=O)OC1C(=O)O3651.6Semi standard non polar33892256
(+)-Chebulic acid,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O)C(O)=C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)O[Si](C)(C)C(C)(C)C3626.3Semi standard non polar33892256
(+)-Chebulic acid,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C)C(C(CC(=O)O)C(=O)O)C(C(=O)O)OC2=O3614.6Semi standard non polar33892256
(+)-Chebulic acid,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)O3667.7Semi standard non polar33892256
(+)-Chebulic acid,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=O)C1OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C1C(CC(=O)O)C(=O)O3645.6Semi standard non polar33892256
(+)-Chebulic acid,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2O)C(=O)OC1C(=O)O3688.1Semi standard non polar33892256
(+)-Chebulic acid,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC(=O)C1OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2C1C(CC(=O)O)C(=O)O3666.0Semi standard non polar33892256
(+)-Chebulic acid,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C(C)(C)C3654.9Semi standard non polar33892256
(+)-Chebulic acid,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)O3640.2Semi standard non polar33892256
(+)-Chebulic acid,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC(=O)C1OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2C1C(CC(=O)O)C(=O)O3613.3Semi standard non polar33892256
(+)-Chebulic acid,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C(C)(C)C3704.5Semi standard non polar33892256
(+)-Chebulic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)C1C2=C(C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2O)C(=O)OC1C(=O)O3745.1Semi standard non polar33892256
(+)-Chebulic acid,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O)C(O)=C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)O[Si](C)(C)C(C)(C)C3632.3Semi standard non polar33892256
(+)-Chebulic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)C1C2=C(C=C(O)C(O)=C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)O3624.0Semi standard non polar33892256
(+)-Chebulic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)C1C2=C(C=C(O)C(O)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C(C)(C)C3650.3Semi standard non polar33892256
(+)-Chebulic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2O)C(=O)OC1C(=O)O3696.5Semi standard non polar33892256
(+)-Chebulic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)O3668.7Semi standard non polar33892256
(+)-Chebulic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C(C)(C)C3647.9Semi standard non polar33892256
(+)-Chebulic acid,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)O3635.6Semi standard non polar33892256
(+)-Chebulic acid,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C(C)(C)C3717.1Semi standard non polar33892256
(+)-Chebulic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)C1C2=C(C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2O)C(=O)OC1C(=O)O3900.4Semi standard non polar33892256
(+)-Chebulic acid,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)O[Si](C)(C)C(C)(C)C3800.4Semi standard non polar33892256
(+)-Chebulic acid,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)O3821.2Semi standard non polar33892256
(+)-Chebulic acid,4TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=O)C1OC(=O)C2=CC(O[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)=C2C1C(CC(=O)O)C(=O)O3803.3Semi standard non polar33892256
(+)-Chebulic acid,4TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)O[Si](C)(C)C(C)(C)C3830.5Semi standard non polar33892256
(+)-Chebulic acid,4TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C(C)(C)C3883.5Semi standard non polar33892256
(+)-Chebulic acid,4TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)O[Si](C)(C)C(C)(C)C3802.0Semi standard non polar33892256
(+)-Chebulic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)C1C2=C(C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)O3846.0Semi standard non polar33892256
(+)-Chebulic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)C1C2=C(C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C(C)(C)C3797.2Semi standard non polar33892256
(+)-Chebulic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)C1C2=C(C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)O3819.3Semi standard non polar33892256
(+)-Chebulic acid,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)C1C2=C(C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C(C)(C)C3893.9Semi standard non polar33892256
(+)-Chebulic acid,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)C1C2=C(C=C(O)C(O)=C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)O[Si](C)(C)C(C)(C)C3748.2Semi standard non polar33892256
(+)-Chebulic acid,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)O3808.1Semi standard non polar33892256
(+)-Chebulic acid,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C(C)(C)C3886.4Semi standard non polar33892256
(+)-Chebulic acid,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)O[Si](C)(C)C(C)(C)C3830.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (+)-Chebulic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-03du-3179000000-fd2da1f3fb64e35adea72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+)-Chebulic acid GC-MS (4 TMS) - 70eV, Positivesplash10-0096-9000074000-5054da77d3cdc8c335392017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+)-Chebulic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+)-Chebulic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+)-Chebulic acid GC-MS (TMS_3_18) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+)-Chebulic acid GC-MS (TMS_4_12) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+)-Chebulic acid GC-MS (TBDMS_3_18) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+)-Chebulic acid GC-MS (TBDMS_4_12) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+)-Chebulic acid GC-MS ("(+)-Chebulic acid,3TMS,#18" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Chebulic acid 10V, Positive-QTOFsplash10-000i-0039000000-af9316e3ca573e70d25e2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Chebulic acid 20V, Positive-QTOFsplash10-02g6-0096000000-85c29d78a76dcbcd08ec2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Chebulic acid 40V, Positive-QTOFsplash10-0fr6-2490000000-8acbc19f04b69883bb522015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Chebulic acid 10V, Negative-QTOFsplash10-08fr-0039000000-3e62172bc2cbbb0b76e12015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Chebulic acid 20V, Negative-QTOFsplash10-02tc-2496000000-06ce0c06679ba0119d022015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Chebulic acid 40V, Negative-QTOFsplash10-0a4l-7930000000-008aef4dc9e9c29762ad2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Chebulic acid 10V, Negative-QTOFsplash10-066u-0096000000-51f0601df82902eabb6b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Chebulic acid 20V, Negative-QTOFsplash10-014i-0090000000-4d0ae3f723477355e5ca2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Chebulic acid 40V, Negative-QTOFsplash10-00r6-3490000000-d02ba53b720669974dbd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Chebulic acid 10V, Positive-QTOFsplash10-000l-0049000000-5236cd4af507d496cf752021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Chebulic acid 20V, Positive-QTOFsplash10-000i-0089000000-098b55b874df3115da302021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Chebulic acid 40V, Positive-QTOFsplash10-02t9-0491000000-6ddbb14eb6a37ec3792f2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB015533
KNApSAcK IDNot Available
Chemspider ID35014171
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12302892
PDB IDNot Available
ChEBI IDNot Available
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.. .