Sanguiin H7 (CHEM032591)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:32:48 UTC
Update Date2016-11-09 01:20:45 UTC
Accession NumberCHEM032591
Identification
Common NameSanguiin H7
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3,4-Dihydroxy-5-{[(10R,11R,12S,15S)-3,4,5,11,13,21,22,23-octahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0,.0,]tricosa-1(23),2(7),3,5,19,21-hexaen-6-yl]oxy}benzoateGenerator
3,4-Dihydroxy-5-{[(10R,11R,12S,15S)-3,4,5,11,13,21,22,23-octahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-6-yl]oxy}benzoateGenerator
Chemical FormulaC34H26O23
Average Molecular Mass802.559 g/mol
Monoisotopic Mass802.086 g/mol
CAS Registry Number98917-86-3
IUPAC Name3,4-dihydroxy-5-{[(10R,11R,12S,15S)-3,4,5,11,13,21,22,23-octahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-6-yl]oxy}benzoic acid
Traditional Name3,4-dihydroxy-5-{[(10R,11R,12S,15S)-3,4,5,11,13,21,22,23-octahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-6-yl]oxy}benzoic acid
SMILES[H]C1(O)O[C@@]2([H])COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C(OC4=CC(=CC(O)=C4O)C(O)=O)=C(O)C(O)=C3O)C(=O)O[C@]2([H])[C@@]([H])(O)[C@]1([H])OC(=O)C1=CC(O)=C(O)C(O)=C1
InChI IdentifierInChI=1S/C34H26O23/c35-10-2-8(3-11(36)19(10)39)31(49)57-29-26(46)27-15(55-34(29)52)6-53-32(50)9-5-13(38)21(41)22(42)16(9)17-18(33(51)56-27)28(25(45)24(44)23(17)43)54-14-4-7(30(47)48)1-12(37)20(14)40/h1-5,15,26-27,29,34-46,52H,6H2,(H,47,48)/t15-,26+,27-,29-,34?/m0/s1
InChI KeyHXYRQUDFZHPNHQ-CRZUMVQYSA-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
  • Galloyl ester
  • Tetracarboxylic acid or derivatives
  • Gallic acid or derivatives
  • P-hydroxybenzoic acid alkyl ester
  • M-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid ester
  • Dihydroxybenzoic acid
  • Diaryl ether
  • Hydroxybenzoic acid
  • Benzoate ester
  • Pyrogallol derivative
  • Benzoic acid
  • Benzoic acid or derivatives
  • Benzenetriol
  • Phenoxy compound
  • Phenol ether
  • Catechol
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Oxane
  • Monosaccharide
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Lactone
  • Hemiacetal
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.61 g/LALOGPS
logP2.41ALOGPS
logP1.65ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)3.92ChemAxon
pKa (Strongest Basic)-6.1ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area397.65 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity179.75 m³·mol⁻¹ChemAxon
Polarizability71.14 ųChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0711626960-654c0e8993b9195f1b79Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udr-0800225900-82bef8e74d319ffc8595Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0911400000-0d8fdd9fad74748e964bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0pb9-0310053950-7d0518931ae3aa38d539Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0159-1910033410-a2879a22f97194b8c17dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0900000000-7c0cb13547540d5a80e6Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available