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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:39:59 UTC
Update Date2019-07-23 06:29:04 UTC
HMDB IDHMDB0039270
Secondary Accession Numbers
  • HMDB39270
Metabolite Identification
Common NameGuavin D
DescriptionGuavin D belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin. Guavin D is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, guavin D has been detected, but not quantified in, fruits and guava. This could make guavin D a potential biomarker for the consumption of these foods.
Structure
Data?1563863344
Synonyms
ValueSource
10-{19-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,3,4,8,9-pentahydroxy-2,12,17-trioxo-13,16,20-trioxapentacyclo[13.3.1.1⁴,⁷.0⁵,¹⁸.0⁶,¹¹]icosa-1(18),6,8,10-tetraen-14-yl}-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl acetic acidGenerator
Chemical FormulaC51H38O29
Average Molecular Weight1114.83
Monoisotopic Molecular Weight1114.149875254
IUPAC Name10-{19-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,3,4,8,9-pentahydroxy-2,12,17-trioxo-13,16,20-trioxapentacyclo[13.3.1.1⁴,⁷.0⁵,¹⁸.0⁶,¹¹]icosa-1(18),6(11),7,9-tetraen-14-yl}-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-11-yl acetate
Traditional Name10-{19-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,3,4,8,9-pentahydroxy-2,12,17-trioxo-13,16,20-trioxapentacyclo[13.3.1.1⁴,⁷.0⁵,¹⁸.0⁶,¹¹]icosa-1(18),6(11),7,9-tetraen-14-yl}-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-11-yl acetate
CAS Registry Number107937-15-5
SMILES
CC(=O)OC1COC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C=C2C(=O)OC1C1OC(=O)C2=C3C4C5=C(C(C1OC5=O)C1=C(O)C=C(O)C5=C1OC(C(O)C5)C1=CC(O)=C(O)C=C1)C(=O)C(O)(O)C4(O)OC3=C(O)C(O)=C2
InChI Identifier
InChI=1S/C51H38O29/c1-11(52)75-25-10-74-46(67)14-6-21(57)34(61)37(64)26(14)27-15(7-22(58)35(62)38(27)65)47(68)77-41(25)44-43-30(29-20(56)9-18(54)13-5-24(60)39(76-40(13)29)12-2-3-17(53)19(55)4-12)31-32(49(70)78-43)33-28-16(48(69)79-44)8-23(59)36(63)42(28)80-51(33,73)50(71,72)45(31)66/h2-4,6-9,24-25,30,33,39,41,43-44,53-65,71-73H,5,10H2,1H3
InChI KeyNCAYOGILTZXFSF-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassTannins
Sub ClassComplex tannins
Direct ParentComplex tannins
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.91 g/LALOGPS
logP2.74ALOGPS
logP2.19ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)7.47ChemAxon
pKa (Strongest Basic)-5.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count16ChemAxon
Polar Surface Area490.71 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity255.26 m³·mol⁻¹ChemAxon
Polarizability98.07 ųChemAxon
Number of Rings11ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05mk-9203000103-868e6e43dc58679dbb4fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06r2-9011000006-28deced914e8f3f974e7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002s-5095001302-a2a449b44ee2711c5f49Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0cdi-9200101000-0c600aec2bc93a482d6aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9210000000-e7fc82bc2a89a9ee7273Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-2f9a1c1f3eb48c3fadfaSpectrum
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 IDFDB018812
KNApSAcK IDC00009366
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73814547
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH 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.. .