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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:16:11 UTC
Update Date2022-03-07 02:56:19 UTC
HMDB IDHMDB0039730
Secondary Accession Numbers
  • HMDB39730
Metabolite Identification
Common NameProdelphinidin A2 3'-gallate
DescriptionProdelphinidin A2 3'-gallate belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Prodelphinidin A2 3'-gallate is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, prodelphinidin A2 3'-gallate has been detected, but not quantified in, tea. This could make prodelphinidin A2 3'-gallate a potential biomarker for the consumption of these foods.
Structure
Data?1563863428
Synonyms
ValueSource
Prodelphinidin a2 3'-gallic acidGenerator
Epigallocatechin-(2beta->7,4beta->8)-epigallocatechin-3-O-gallateHMDB
9,17,19,21-Tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoic acidGenerator
Chemical FormulaC37H28O18
Average Molecular Weight760.6074
Monoisotopic Molecular Weight760.127564092
IUPAC Name9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate
Traditional Name9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate
CAS Registry Number126715-94-4
SMILES
OC1C2C3=C(O)C=C(O)C=C3OC1(OC1=CC(O)=C3CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC3=C21)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1
InChI Identifier
InChI=1S/C37H28O18/c38-14-7-17(40)27-24(8-14)54-37(13-5-22(45)32(49)23(46)6-13)35(50)29(27)28-25(55-37)10-16(39)15-9-26(52-36(51)12-3-20(43)31(48)21(44)4-12)33(53-34(15)28)11-1-18(41)30(47)19(42)2-11/h1-8,10,26,29,33,35,38-50H,9H2
InChI KeyWXQMTHFXSUBUEQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassBiflavonoids and polyflavonoids
Direct ParentBiflavonoids and polyflavonoids
Alternative ParentsNot Available
SubstituentsNot Available
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 Solubility0.15 g/LALOGPS
logP3.12ALOGPS
logP4.57ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)7.97ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area316.98 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity183.92 m³·mol⁻¹ChemAxon
Polarizability73.28 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-293.03130932474
DeepCCS[M+Na]+266.80430932474
AllCCS[M+H]+262.832859911
AllCCS[M+H-H2O]+262.332859911
AllCCS[M+NH4]+263.332859911
AllCCS[M+Na]+263.432859911
AllCCS[M-H]-255.532859911
AllCCS[M+Na-2H]-258.532859911
AllCCS[M+HCOO]-261.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Prodelphinidin A2 3'-gallateOC1C2C3=C(O)C=C(O)C=C3OC1(OC1=CC(O)=C3CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC3=C21)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C19040.3Standard polar33892256
Prodelphinidin A2 3'-gallateOC1C2C3=C(O)C=C(O)C=C3OC1(OC1=CC(O)=C3CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC3=C21)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C16527.4Standard non polar33892256
Prodelphinidin A2 3'-gallateOC1C2C3=C(O)C=C(O)C=C3OC1(OC1=CC(O)=C3CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC3=C21)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C17549.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Prodelphinidin A2 3'-gallate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ufu-0902021200-f8273434b02e01def8e72017-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prodelphinidin A2 3'-gallate GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prodelphinidin A2 3'-gallate GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prodelphinidin A2 3'-gallate GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prodelphinidin A2 3'-gallate GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prodelphinidin A2 3'-gallate GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prodelphinidin A2 3'-gallate GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prodelphinidin A2 3'-gallate GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prodelphinidin A2 3'-gallate GC-MS (TMS_1_8) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prodelphinidin A2 3'-gallate GC-MS (TMS_1_9) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prodelphinidin A2 3'-gallate GC-MS (TMS_1_10) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prodelphinidin A2 3'-gallate GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prodelphinidin A2 3'-gallate GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prodelphinidin A2 3'-gallate GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prodelphinidin A2 3'-gallate GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prodelphinidin A2 3'-gallate GC-MS (TBDMS_1_5) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prodelphinidin A2 3'-gallate GC-MS (TBDMS_1_6) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prodelphinidin A2 3'-gallate GC-MS (TBDMS_1_7) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prodelphinidin A2 3'-gallate GC-MS (TBDMS_1_8) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prodelphinidin A2 3'-gallate GC-MS (TBDMS_1_9) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prodelphinidin A2 3'-gallate GC-MS (TBDMS_1_10) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prodelphinidin A2 3'-gallate 10V, Positive-QTOFsplash10-01ox-0500920600-1435ff6c19081059f19c2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prodelphinidin A2 3'-gallate 20V, Positive-QTOFsplash10-0fi0-0500910100-da3a8aa48b6ea72c3fe02015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prodelphinidin A2 3'-gallate 40V, Positive-QTOFsplash10-004i-0900000000-1503ffc6e0a05bc68fc72015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prodelphinidin A2 3'-gallate 10V, Negative-QTOFsplash10-0a4i-0300202900-e44b04c5201d7f96afa82015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prodelphinidin A2 3'-gallate 20V, Negative-QTOFsplash10-014i-0906112500-7e861119632fefede55d2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prodelphinidin A2 3'-gallate 40V, Negative-QTOFsplash10-016r-0901100000-c7b9cbcf0806916de98f2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prodelphinidin A2 3'-gallate 10V, Negative-QTOFsplash10-0a4i-0000003900-287d4b44f51769802f562021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prodelphinidin A2 3'-gallate 20V, Negative-QTOFsplash10-0a4i-0700011900-5cc790060049ec7704cc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prodelphinidin A2 3'-gallate 40V, Negative-QTOFsplash10-00or-2900316300-175db4f43e047cc496e52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prodelphinidin A2 3'-gallate 10V, Positive-QTOFsplash10-01ox-0000150900-456a38fe240648b75a822021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prodelphinidin A2 3'-gallate 20V, Positive-QTOFsplash10-03du-0200253900-d3d387e5fc912ef5a3982021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prodelphinidin A2 3'-gallate 40V, Positive-QTOFsplash10-014r-0101924200-01eef4f57e45ed7909592021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019369
KNApSAcK IDC00009315
Chemspider ID20019474
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14521014
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.. .