Sanguiin H9 (CHEM032589)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:32:41 UTC
Update Date2016-11-09 01:20:45 UTC
Accession NumberCHEM032589
Identification
Common NameSanguiin H9
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(10R,11S,12S,13S,15S)-6-[2,3-Dihydroxy-5-({[(10R,11S,12S,13R,15S)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0,.0,]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy}carbonyl)phenoxy]-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0,.0,]tricosa-1(23),2(7),3,5,19,21-hexaen-13-yl 3,4,5-trihydroxybenzoic acidGenerator
(10R,11S,12S,13S,15S)-6-[2,3-Dihydroxy-5-({[(10R,11S,12S,13R,15S)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy}carbonyl)phenoxy]-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-13-yl 3,4,5-trihydroxybenzoic acidGenerator
Chemical FormulaC54H42O36
Average Molecular Mass1266.894 g/mol
Monoisotopic Mass1266.146 g/mol
CAS Registry Number98917-88-5
IUPAC Name(10R,11S,12S,13S,15S)-6-[2,3-dihydroxy-5-({[(10R,11S,12S,13R,15S)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy}carbonyl)phenoxy]-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-13-yl 3,4,5-trihydroxybenzoate
Traditional Name(10R,11S,12S,13S,15S)-6-[2,3-dihydroxy-5-({[(10R,11S,12S,13R,15S)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy}carbonyl)phenoxy]-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-13-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@]1([H])[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(OC(=O)C1=CC(O)=C(O)C(OC3=C(O)C(O)=C(O)C4=C3C(=O)O[C@@]3([H])[C@]([H])(COC(=O)C5=CC(O)=C(O)C(O)=C45)O[C@@]([H])(OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@@]([H])(O)[C@]3([H])O)=C1)O2
InChI IdentifierInChI=1S/C54H42O36/c55-15-1-10(2-16(56)29(15)61)47(76)89-53-43(75)41(73)45-23(86-53)9-83-50(79)13-6-19(59)33(65)36(68)26(13)27-28(52(81)88-45)46(39(71)38(70)37(27)69)84-21-4-11(3-17(57)30(21)62)48(77)90-54-42(74)40(72)44-22(85-54)8-82-49(78)12-5-18(58)31(63)34(66)24(12)25-14(51(80)87-44)7-20(60)32(64)35(25)67/h1-7,22-23,40-45,53-75H,8-9H2/t22-,23-,40-,41-,42-,43-,44-,45-,53-,54+/m0/s1
InChI KeyXGOZWETVQMZWLO-MFUSTEOVSA-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 Solubility2.51 g/LALOGPS
logP3.2ALOGPS
logP2.02ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)6.13ChemAxon
pKa (Strongest Basic)-6.2ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count29ChemAxon
Hydrogen Donor Count21ChemAxon
Polar Surface Area610.32 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity282.79 m³·mol⁻¹ChemAxon
Polarizability112.25 ųChemAxon
Number of Rings10ChemAxon
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, Positivesplash10-0uk9-1921201211-c402569957a3353378bcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uk9-0910101100-e906a1e0e6b8e575dd93Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fk9-3932300003-492fd615118536417043Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0gb9-1950100220-234d29a140bebc98566bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0gb9-5930103210-e0054a089cc55025d2b0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-1933314000-f70e6cc1b273aa66a7deSpectrum
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