Psidinin C (CHEM032949)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:49:34 UTC
Update Date2016-11-09 01:20:49 UTC
Accession NumberCHEM032949
Identification
Common NamePsidinin C
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(10S,11S)-10-[(8S,9S,13S,14R,15S)-5,8,20,21,22,25-Hexahydroxy-17,26,28-trioxo-9-(3,4,5-trihydroxyphenyl)-2,10,16,29-tetraoxaheptacyclo[12.12.3.0,.0,.0,.0,.0,]nonacosa-3(12),4,6(11),18,20,22,24-heptaen-15-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0,]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl 3,4,5-trihydroxybenzoic acidGenerator
(10S,11S)-10-[(8S,9S,13S,14R,15S)-5,8,20,21,22,25-Hexahydroxy-17,26,28-trioxo-9-(3,4,5-trihydroxyphenyl)-2,10,16,29-tetraoxaheptacyclo[12.12.3.0¹,¹³.0³,¹².0⁶,¹¹.0¹⁸,²³.0²⁴,²⁷]nonacosa-3(12),4,6(11),18,20,22,24-heptaen-15-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl 3,4,5-trihydroxybenzoic acidGenerator
Chemical FormulaC55H38O31
Average Molecular Mass1194.878 g/mol
Monoisotopic Mass1194.140 g/mol
CAS Registry Number145826-28-4
IUPAC Name(10S,11S)-10-[(8S,9S,13S,14R,15S)-5,8,20,21,22,25-hexahydroxy-17,26,28-trioxo-9-(3,4,5-trihydroxyphenyl)-2,10,16,29-tetraoxaheptacyclo[12.12.3.0¹,¹³.0³,¹².0⁶,¹¹.0¹⁸,²³.0²⁴,²⁷]nonacosa-3(12),4,6(11),18,20,22,24-heptaen-15-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl 3,4,5-trihydroxybenzoate
Traditional Name(10S,11S)-10-[(8S,9S,13S,14R,15S)-5,8,20,21,22,25-hexahydroxy-17,26,28-trioxo-9-(3,4,5-trihydroxyphenyl)-2,10,16,29-tetraoxaheptacyclo[12.12.3.0¹,¹³.0³,¹².0⁶,¹¹.0¹⁸,²³.0²⁴,²⁷]nonacosa-3(12),4,6(11),18,20,22,24-heptaen-15-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl 3,4,5-trihydroxybenzoate
SMILES[H]C12C3=C(O)C(=O)C11OC4=C(C5=C(C[C@]([H])(O)[C@@]([H])(O5)C5=CC(O)=C(O)C(O)=C5)C(O)=C4)[C@@]1([H])[C@@]([H])(OC2=O)[C@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C31)[C@@]1([H])OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C=C2C(=O)OC[C@]1([H])OC(=O)C1=CC(O)=C(O)C(O)=C1
InChI IdentifierInChI=1S/C55H38O31/c56-17-9-26-31(45-13(17)5-25(64)44(82-45)11-1-18(57)35(65)19(58)2-11)33-47-48(85-53(78)16-8-24(63)39(69)42(72)30(16)32-34(54(79)84-47)55(33,86-26)49(74)43(32)73)46-27(81-50(75)12-3-20(59)36(66)21(60)4-12)10-80-51(76)14-6-22(61)37(67)40(70)28(14)29-15(52(77)83-46)7-23(62)38(68)41(29)71/h1-4,6-9,25,27,33-34,44,46-48,56-73H,5,10H2/t25-,27-,33-,34?,44-,46-,47+,48+,55?/m0/s1
InChI KeyNIFMLTJCPJDRJC-MMIDZWFBSA-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 Solubility1.76 g/LALOGPS
logP3.42ALOGPS
logP3.37ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)6.66ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count26ChemAxon
Hydrogen Donor Count18ChemAxon
Polar Surface Area531.17 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity276.88 m³·mol⁻¹ChemAxon
Polarizability108.44 ųChemAxon
Number of Rings12ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fb9-6903000010-b11eaa3eaf3d58c29997Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fb9-6910000010-279650a10be65c4a8b40Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f92-3796000111-a17606bcf61e5d46d658Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kg-2900012000-d2a1000b905cc632eb2fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-016r-1900000000-85949e39a9edfeeae9b6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-016r-0900000000-9ad4a33da45ac77582ebSpectrum
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