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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:39:19 UTC
Update Date2022-03-07 02:56:08 UTC
HMDB IDHMDB0039262
Secondary Accession Numbers
  • HMDB39262
Metabolite Identification
Common NameSanguiin H2
DescriptionSanguiin H2 belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Sanguiin H2 is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, sanguiin H2 has been detected, but not quantified in, a few different foods, such as herbs and spices, red raspberries, and tea. This could make sanguiin H2 a potential biomarker for the consumption of these foods.
Structure
Data?1563863342
Synonyms
ValueSource
1-O-Galloyl-2,3-(S)-hexahydroxydiphenoyl-4,6-sanguisorboyl-a-D-glucopyranoseHMDB
Sanguiin H-2HMDB
3-{[7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-36-yl]oxy}-4,5-dihydroxybenzoateGenerator
Chemical FormulaC48H32O31
Average Molecular Weight1104.7491
Monoisotopic Molecular Weight1104.092754306
IUPAC Name3-{[7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-36-yl]oxy}-4,5-dihydroxybenzoic acid
Traditional Name3-{[7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-36-yl]oxy}-4,5-dihydroxybenzoic acid
CAS Registry Number82200-04-2
SMILES
OC(=O)C1=CC(O)=C(O)C(OC2=C3C(=C(O)C(O)=C2O)C2=C(C=C(O)C(O)=C2O)C(=O)OCC2OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C4OC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(C=C(O)C(O)=C5O)C(=O)OC4C2OC3=O)=C1
InChI Identifier
InChI=1S/C48H32O31/c49-14-2-10(3-15(50)27(14)55)43(68)79-48-41-40(77-45(70)12-6-18(53)29(57)32(60)22(12)23-13(46(71)78-41)7-19(54)30(58)33(23)61)38-21(75-48)8-73-44(69)11-5-17(52)31(59)34(62)24(11)25-26(47(72)76-38)39(37(65)36(64)35(25)63)74-20-4-9(42(66)67)1-16(51)28(20)56/h1-7,21,38,40-41,48-65H,8H2,(H,66,67)
InChI KeyVQIUUNUVZNWSSC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassTannins
Sub ClassHydrolyzable tannins
Direct ParentHydrolyzable tannins
Alternative Parents
Substituents
  • Hydrolyzable tannin
  • Hexacarboxylic acid or derivatives
  • Galloyl ester
  • Gallic acid or derivatives
  • Dihydroxybenzoic acid
  • P-hydroxybenzoic acid alkyl ester
  • M-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid ester
  • Diaryl ether
  • Hydroxybenzoic acid
  • Benzoate ester
  • Benzenetriol
  • Benzoic acid or derivatives
  • Benzoic acid
  • Pyrogallol derivative
  • Phenoxy compound
  • Catechol
  • Benzoyl
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Monosaccharide
  • Oxane
  • Carboxylic acid ester
  • Lactone
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Carboxylic acid derivative
  • Ether
  • Carboxylic acid
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • 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 Solubility1.34 g/LALOGPS
logP3.63ALOGPS
logP4.09ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)3.92ChemAxon
pKa (Strongest Basic)-6.2ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count25ChemAxon
Hydrogen Donor Count18ChemAxon
Polar Surface Area531.17 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity250.36 m³·mol⁻¹ChemAxon
Polarizability96.96 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+304.30530932474
DeepCCS[M-H]-302.58130932474
DeepCCS[M-2H]-336.61430932474
DeepCCS[M+Na]+310.5430932474
AllCCS[M+H]+289.132859911
AllCCS[M+H-H2O]+290.032859911
AllCCS[M+NH4]+288.232859911
AllCCS[M+Na]+287.932859911
AllCCS[M-H]-294.432859911
AllCCS[M+Na-2H]-298.632859911
AllCCS[M+HCOO]-303.132859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sanguiin H2 10V, Positive-QTOFsplash10-0zg0-3902200103-e63b6a9605e7808b78002015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sanguiin H2 20V, Positive-QTOFsplash10-0udi-2910010001-29a46a2d25cb8edfb87d2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sanguiin H2 40V, Positive-QTOFsplash10-0zmi-0948700102-871c437320d82b121b512015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sanguiin H2 10V, Positive-QTOFsplash10-0zg0-3902200103-e63b6a9605e7808b78002015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sanguiin H2 20V, Positive-QTOFsplash10-0udi-2910010001-29a46a2d25cb8edfb87d2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sanguiin H2 40V, Positive-QTOFsplash10-0zmi-0948700102-871c437320d82b121b512015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sanguiin H2 10V, Negative-QTOFsplash10-0udi-4900000002-5a2706685c9803f47e362015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sanguiin H2 20V, Negative-QTOFsplash10-014i-4902030113-6cbf56a8c1909ea09f662015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sanguiin H2 40V, Negative-QTOFsplash10-014i-0911000001-a73beede45f2435d59862015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sanguiin H2 10V, Negative-QTOFsplash10-0udi-4900000002-5a2706685c9803f47e362015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sanguiin H2 20V, Negative-QTOFsplash10-014i-4902030113-6cbf56a8c1909ea09f662015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sanguiin H2 40V, Negative-QTOFsplash10-014i-0911000001-a73beede45f2435d59862015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sanguiin H2 10V, Negative-QTOFsplash10-0udi-5900000013-7a56e8782db1854f55592021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sanguiin H2 20V, Negative-QTOFsplash10-001c-7600020059-facf4955e930c16fab7b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sanguiin H2 40V, Negative-QTOFsplash10-015j-9200010011-e95e341ce7457e6e76b92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sanguiin H2 10V, Positive-QTOFsplash10-000i-0000000009-5b74dc32a38e412727192021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sanguiin H2 20V, Positive-QTOFsplash10-0f79-2900000012-89c5a677a27d2eccb1ee2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sanguiin H2 40V, Positive-QTOFsplash10-0imj-9700040001-82c94db3156d315567712021-09-22Wishart 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 IDFDB018801
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74079453
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.. .