Mongolicain A (CHEM032539)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:28:57 UTC
Update Date2016-11-09 01:20:44 UTC
Accession NumberCHEM032539
Identification
Common NameMongolicain A
ClassSmall Molecule
DescriptionMongolicain a is a member of the class of compounds known as complex tannins. Complex tannins are tannins made of a catechin bound to a gallotannin or elagitannin. Mongolicain a is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Mongolicain a can be found in guava, which makes mongolicain a a potential biomarker for the consumption of this food product.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC55H36O30
Average Molecular Mass1176.856 g/mol
Monoisotopic Mass1176.129 g/mol
CAS Registry Number115518-27-9
IUPAC Name45-(3,4-dihydroxyphenyl)-7,8,9,12,13,14,25,26,27,30,31,32,35,41,44-pentadecahydroxy-3,18,21,38,46,51,54-heptaoxadodecacyclo[27.21.3.3³⁴,⁵⁰.0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁵³.0³⁷,⁴⁹.0³⁹,⁴⁸.0⁴²,⁴⁷.0³⁷,⁵⁶]hexapentaconta-5(10),6,8,11,13,15,23(28),24,26,29,31,33(53),34,39,41,47-hexadecaene-4,17,22,36,52,55-hexone
Traditional Name45-(3,4-dihydroxyphenyl)-7,8,9,12,13,14,25,26,27,30,31,32,35,41,44-pentadecahydroxy-3,18,21,38,46,51,54-heptaoxadodecacyclo[27.21.3.3³⁴,⁵⁰.0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁵³.0³⁷,⁴⁹.0³⁹,⁴⁸.0⁴²,⁴⁷.0³⁷,⁵⁶]hexapentaconta-5(10),6,8,11,13,15,23(28),24,26,29,31,33(53),34,39,41,47-hexadecaene-4,17,22,36,52,55-hexone
SMILESOC1CC2=C(O)C=C3OC45C(C6OC(=O)C4C(=C(O)C5=O)C4=C5C(=C(O)C(O)=C4O)C4=C(C=C(O)C(O)=C4O)C(=O)OC4COC(=O)C7=CC(O)=C(O)C(O)=C7C7=C(C=C(O)C(O)=C7O)C(=O)OC4C6OC5=O)C3=C2OC1C1=CC(O)=C(O)C=C1
InChI IdentifierInChI=1S/C55H36O30/c56-15-2-1-10(3-17(15)58)44-21(62)4-11-16(57)8-22-27(45(11)81-44)32-47-48-46-23(9-79-50(74)12-5-18(59)34(63)37(66)24(12)25-13(52(76)82-46)6-19(60)35(64)38(25)67)80-51(75)14-7-20(61)36(65)39(68)26(14)28-30(53(77)84-48)29(41(70)43(72)40(28)69)31-33(54(78)83-47)55(32,85-22)49(73)42(31)71/h1-3,5-8,21,23,32-33,44,46-48,56-72H,4,9H2
InChI KeyGCVPUYDXNUQSNY-UHFFFAOYSA-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 Parents
Substituents
  • Complex tannin
  • Catechin
  • 8-prenylated flavan
  • 3'-hydroxyflavonoid
  • 3-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Flavan-3-ol
  • Hydroxyflavonoid
  • Flavan
  • Pentacarboxylic acid or derivatives
  • Flavonoid
  • Gallic acid or derivatives
  • 1-benzopyran
  • Chromane
  • Benzopyran
  • Coumaran
  • Catechol
  • Alkyl aryl ether
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Delta valerolactone
  • 1-hydroxy-4-unsubstituted benzenoid
  • Delta_valerolactone
  • Benzenoid
  • Oxane
  • Monocyclic benzene moiety
  • Lactone
  • Secondary alcohol
  • Carboxylic acid ester
  • Ketone
  • Oxacycle
  • Ether
  • Enol
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Polyol
  • Organic oxide
  • Alcohol
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
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 Solubility3.25 g/LALOGPS
logP3.29ALOGPS
logP3.15ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)6.57ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count25ChemAxon
Hydrogen Donor Count17ChemAxon
Polar Surface Area510.94 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity273.97 m³·mol⁻¹ChemAxon
Polarizability105.91 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, Negativesplash10-004i-1900000000-44f05a1231fef65c83b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pdi-2900000010-093cd98c250f74d7b777Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05mo-6960000005-f48bdd07525923b5dcccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-4a1e3e439fc0f7baf7d1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1900000000-f24e057a7b6026bae470Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014r-7900000000-44f3cc5d113064d265acSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-5907000020-c3304bbd1a5aeae41b69Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6s-9822000000-b7c2b6a3f1e370b57b1fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a70-4097001260-780d8ebf1d808e9218c3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-a30e36e6b817f0fab9caSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-1900000000-8a080e6253f0255abdedSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00fr-5900000000-4facf35122d507f7dffdSpectrum
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 IDFDB018732
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 ID16132762
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available