Psidinin B (CHEM033087)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:55:17 UTC
Update Date2016-11-09 01:20:50 UTC
Accession NumberCHEM033087
Identification
Common NamePsidinin B
ClassSmall Molecule
DescriptionConstituent of the bark of Psidium guajava (guava). Psidinin B is found in fruits and guava.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC55H36O31
Average Molecular Mass1192.856 g/mol
Monoisotopic Mass1192.124 g/mol
CAS Registry Number145826-27-3
IUPAC Name7,8,9,12,13,14,25,26,27,30,31,32,35,42,47-pentadecahydroxy-43-(3,4,5-trihydroxyphenyl)-3,18,21,38,44,51,54-heptaoxadodecacyclo[27.21.3.3³⁴,⁵⁰.0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁵³.0³⁷,⁴⁹.0³⁹,⁴⁸.0⁴⁰,⁴⁵.0³⁷,⁵⁶]hexapentaconta-5(10),6,8,11,13,15,23(28),24,26,29,31,33(53),34,39,45,47-hexadecaene-4,17,22,36,52,55-hexone
Traditional Name7,8,9,12,13,14,25,26,27,30,31,32,35,42,47-pentadecahydroxy-43-(3,4,5-trihydroxyphenyl)-3,18,21,38,44,51,54-heptaoxadodecacyclo[27.21.3.3³⁴,⁵⁰.0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁵³.0³⁷,⁴⁹.0³⁹,⁴⁸.0⁴⁰,⁴⁵.0³⁷,⁵⁶]hexapentaconta-5(10),6,8,11,13,15,23(28),24,26,29,31,33(53),34,39,45,47-hexadecaene-4,17,22,36,52,55-hexone
SMILES[H][C@@]12[C@@H]3OC(=O)C4C(=C(O)C(=O)C14OC1=C2C(O)=C2C[C@H](O)[C@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1)C1=C2C(=C(O)C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]1COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]1[C@@H]3OC2=O
InChI IdentifierInChI=1S/C55H36O31/c56-14-1-9(2-15(57)34(14)63)45-19(61)3-10-20(81-45)7-21-26(33(10)62)31-47-48-46-22(8-80-50(75)11-4-16(58)35(64)38(67)23(11)24-12(52(77)83-46)5-17(59)36(65)39(24)68)82-51(76)13-6-18(60)37(66)40(69)25(13)27-29(53(78)85-48)28(42(71)44(73)41(27)70)30-32(54(79)84-47)55(31,86-21)49(74)43(30)72/h1-2,4-7,19,22,31-32,45-48,56-73H,3,8H2/t19-,22+,31+,32?,45+,46+,47-,48-,55?/m0/s1
InChI KeyAULBOXDGSVHFPJ-SCYBQDIZSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassTannins
Sub ClassComplex tannins
Direct ParentComplex tannins
Alternative ParentsNot Available
SubstituentsNot Available
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 Solubility3.35 g/LALOGPS
logP3.23ALOGPS
logP2.84ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)6.58ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count26ChemAxon
Hydrogen Donor Count18ChemAxon
Polar Surface Area531.17 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity275.95 m³·mol⁻¹ChemAxon
Polarizability108.89 ųChemAxon
Number of Rings13ChemAxon
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, Positivesplash10-004l-4900000000-eb83822f470af3d61780Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00or-5900000001-5072a090ec8267eb3af6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056a-1900000013-363a8732cad37cb62936Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-f1dc96745c8997a5ad4aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02mi-1900000000-c4aeec55c497fbcc6e41Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02nd-1900000025-8f67a3ef3d7aae357aa7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-71c1077664e44be39f70Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-1900000000-12f526018acd5e4bcf2fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05n0-6900000000-41e088bd29f749f2eed4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-4155243764a9fa03e994Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-1900000000-e75a9c46c046fe610d59Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5c-2900000000-1959c0029d6cb2361eb2Spectrum
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 IDHMDB0039763
FooDB IDFDB019411
Phenol Explorer IDNot Available
KNApSAcK IDC00009335
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID131752719
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.