Tercatain (CHEM032593)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:33:04 UTC
Update Date2016-11-09 01:20:45 UTC
Accession NumberCHEM032593
Identification
Common NameTercatain
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(1S,19S,21R,22S,23S)-6,7,8,11,12,13,22-Heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0,.0,]tricosa-4,6,8,10,12,14-hexaen-23-yl 3,4,5-trihydroxybenzoic acidGenerator
(1S,19S,21R,22S,23S)-6,7,8,11,12,13,22-Heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4,6,8,10,12,14-hexaen-23-yl 3,4,5-trihydroxybenzoic acidGenerator
Chemical FormulaC34H26O22
Average Molecular Mass786.560 g/mol
Monoisotopic Mass786.092 g/mol
CAS Registry Number103744-87-2
IUPAC Name(1S,19S,21R,22S,23S)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4,6,8,10,12,14-hexaen-23-yl 3,4,5-trihydroxybenzoate
Traditional Name(1S,19S,21R,22S,23S)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4,6,8,10,12,14-hexaen-23-yl 3,4,5-trihydroxybenzoate
SMILES[H][C@@]12COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]([H])([C@]([H])(O)[C@@]([H])(OC(=O)C3=CC(O)=C(O)C(O)=C3)O1)[C@@]2([H])OC(=O)C1=CC(O)=C(O)C(O)=C1
InChI IdentifierInChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)54-28-18-7-52-32(50)10-5-16(39)23(43)25(45)19(10)20-11(6-17(40)24(44)26(20)46)33(51)55-29(28)27(47)34(53-18)56-31(49)9-3-14(37)22(42)15(38)4-9/h1-6,18,27-29,34-47H,7H2/t18-,27-,28-,29-,34+/m0/s1
InChI KeyNALYUPYCMXELRP-HSCQZMFNSA-N
Chemical Taxonomy
ClassificationNot classified
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 Solubility1.66 g/LALOGPS
logP2.66ALOGPS
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 Count6ChemAxon
Refractivity178.06 m³·mol⁻¹ChemAxon
Polarizability68.77 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, Positivesplash10-0v4r-0945805800-39285108c8a60ebca751Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uxr-0932004500-da318829492780c99827Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fk9-0961000000-85a2154dd52bcacbaf01Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kr-0200012900-f038cdd7c1b50adef585Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-2900234400-6e96e39e5ea370ff47dbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0900000000-94904dfd007861b3cda6Spectrum
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