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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:29:10 UTC
Update Date2022-03-07 02:54:53 UTC
HMDB IDHMDB0036352
Secondary Accession Numbers
  • HMDB36352
Metabolite Identification
Common NameViniferol A
DescriptionViniferol A belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Viniferol A is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, viniferol a has been detected, but not quantified in, alcoholic beverages and fruits. This could make viniferol a a potential biomarker for the consumption of these foods.
Structure
Data?1563862862
SynonymsNot Available
Chemical FormulaC56H42O12
Average Molecular Weight906.9255
Monoisotopic Molecular Weight906.267626808
IUPAC Name10-(3,5-dihydroxyphenyl)-3,9,14,22-tetrakis(4-hydroxyphenyl)-8,23-dioxaheptacyclo[19.6.1.0²,¹³.0⁴,¹².0⁷,¹¹.0¹⁵,²⁰.0²⁴,²⁸]octacosa-1(27),4(12),5,7(11),15(20),16,18,24(28),25-nonaene-5,16,18,26-tetrol
Traditional Name10-(3,5-dihydroxyphenyl)-3,9,14,22-tetrakis(4-hydroxyphenyl)-8,23-dioxaheptacyclo[19.6.1.0²,¹³.0⁴,¹².0⁷,¹¹.0¹⁵,²⁰.0²⁴,²⁸]octacosa-1(27),4(12),5,7(11),15(20),16,18,24(28),25-nonaene-5,16,18,26-tetrol
CAS Registry NumberNot Available
SMILES
OC1=CC=C(C=C1)C1OC2=C(C1C1=CC(O)=CC(O)=C1)C1=C(C(C3C1C(C1=CC=C(O)C=C1)C1=C(C=C(O)C=C1O)C1C(OC4=C1C3=CC(O)=C4)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1)C(O)=C2
InChI Identifier
InChI=1S/C56H42O12/c57-30-9-1-25(2-10-30)44-47-38(20-36(63)22-40(47)65)50-48-39(21-37(64)23-42(48)67-56(50)28-7-15-33(60)16-8-28)49-45(26-3-11-31(58)12-4-26)51-41(66)24-43-52(54(51)53(44)49)46(29-17-34(61)19-35(62)18-29)55(68-43)27-5-13-32(59)14-6-27/h1-24,44-46,49-50,53,55-66H
InChI KeyLSNFJDFYAZDWFX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
Class2-arylbenzofuran flavonoids
Sub ClassNot Available
Direct Parent2-arylbenzofuran flavonoids
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 Solubility0.0012 g/LALOGPS
logP6.09ALOGPS
logP10.43ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)8.66ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area220.76 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity253.11 m³·mol⁻¹ChemAxon
Polarizability92.5 ųChemAxon
Number of Rings12ChemAxon
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+H]+291.50130932474
DeepCCS[M-H]-289.77430932474
DeepCCS[M-2H]-323.80830932474
DeepCCS[M+Na]+297.82730932474
AllCCS[M+H]+289.932859911
AllCCS[M+H-H2O]+290.032859911
AllCCS[M+NH4]+289.832859911
AllCCS[M+Na]+289.732859911
AllCCS[M-H]-237.132859911
AllCCS[M+Na-2H]-241.032859911
AllCCS[M+HCOO]-245.432859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Viniferol A 10V, Positive-QTOFsplash10-0a4i-0000000249-a6e77cc2665ca8d311ed2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Viniferol A 20V, Positive-QTOFsplash10-0np0-0100301191-122708413dbe59380ac12016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Viniferol A 40V, Positive-QTOFsplash10-0a6r-0600029520-214fe1878d2c5702c5072016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Viniferol A 10V, Negative-QTOFsplash10-0a4i-0000000019-6e294e2dcb445d8d8f892016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Viniferol A 20V, Negative-QTOFsplash10-0a4i-0100000179-7f0a2fb101fd8e4424532016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Viniferol A 40V, Negative-QTOFsplash10-01p6-3110010390-ed99f34b5780dff686ee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Viniferol A 10V, Positive-QTOFsplash10-0a4i-0000000009-45e09f595d89667842f22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Viniferol A 20V, Positive-QTOFsplash10-0a4i-0000000049-dfe90a06ef20f07384402021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Viniferol A 40V, Positive-QTOFsplash10-0bvr-5300002191-9f943253ed983329bf452021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Viniferol A 10V, Negative-QTOFsplash10-0a4i-0000000009-96e2ac3bee01a09f71552021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Viniferol A 20V, Negative-QTOFsplash10-0a4i-0000000139-d3c2276cf19c7de9b8bb2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Viniferol A 40V, Negative-QTOFsplash10-0h2v-1000000191-f7ea7a17f727de9f260f2021-09-25Wishart 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 IDFDB015226
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73819536
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.. .