Sanguiin H1 (CHEM032605)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:33:52 UTC
Update Date2016-11-09 01:20:45 UTC
Accession NumberCHEM032605
Identification
Common NameSanguiin H1
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
[(10S,11S,13S,14S,15R)-3,4,5,14,20,21,22-Heptahydroxy-8,17-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,12,16-trioxatetracyclo[16.4.0.0,.0,]docosa-1(22),2,4,6,18,20-hexaen-13-yl]methyl 3,4,5-trihydroxybenzoic acidGenerator
[(10S,11S,13S,14S,15R)-3,4,5,14,20,21,22-Heptahydroxy-8,17-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2,4,6,18,20-hexaen-13-yl]methyl 3,4,5-trihydroxybenzoic acidGenerator
Chemical FormulaC34H26O22
Average Molecular Mass786.560 g/mol
Monoisotopic Mass786.092 g/mol
CAS Registry Number82202-99-1
IUPAC Name[(10S,11S,13S,14S,15R)-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2,4,6,18,20-hexaen-13-yl]methyl 3,4,5-trihydroxybenzoate
Traditional Name[(10S,11S,13S,14S,15R)-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2,4,6,18,20-hexaen-13-yl]methyl 3,4,5-trihydroxybenzoate
SMILES[H][C@@]1(COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@]([H])(OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@]2([H])OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@]2([H])[C@@]1([H])O
InChI IdentifierInChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)52-7-18-25(45)28-29(34(53-18)56-31(49)9-3-14(37)22(42)15(38)4-9)55-33(51)11-6-17(40)24(44)27(47)20(11)19-10(32(50)54-28)5-16(39)23(43)26(19)46/h1-6,18,25,28-29,34-47H,7H2/t18-,25-,28+,29-,34-/m0/s1
InChI KeyWKPZPHSGAOCQCK-IZSCFIBWSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassNot Available
Direct ParentPhenol ethers
Alternative Parents
Substituents
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility1.69 g/LALOGPS
logP2.69ALOGPS
logP2.68ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)7.34ChemAxon
pKa (Strongest Basic)-6.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area377.42 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity178.06 m³·mol⁻¹ChemAxon
Polarizability70.47 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, Positivesplash10-0gbi-0816309800-370c5311fbd84cf2f445Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uxr-0930104300-e2c7ee5e9f9e0fdfa70dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udj-0893100000-fcdb48a03352dfa53196Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014r-0900002500-92d126dd88b65864d767Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900101100-94c4b5b245c9ae726c1eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0910000000-8d68b9d589de23472aa7Spectrum
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