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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:15:23 UTC
Update Date2022-03-07 02:56:19 UTC
HMDB IDHMDB0039719
Secondary Accession Numbers
  • HMDB39719
Metabolite Identification
Common NameAssamicain A
DescriptionAssamicain A belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin. Assamicain A is found, on average, in the highest concentration within a few different foods, such as teas (Camellia sinensis), red tea, and herbal tea and in a lower concentration in green tea and black tea. This could make assamicain a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Assamicain A.
Structure
Data?1563863426
Synonyms
ValueSource
1-[5,7-Dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propan-2-yl 3,4,5-trihydroxybenzoic acidHMDB
Chemical FormulaC44H36O22
Average Molecular Weight916.7434
Monoisotopic Molecular Weight916.169822836
IUPAC Name1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propan-2-yl 3,4,5-trihydroxybenzoate
Traditional Name1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propan-2-yl 3,4,5-trihydroxybenzoate
CAS Registry Number121795-66-2
SMILES
OC1=CC(O)=C(CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(C2=CC(O)=C(O)C(O)=C2)C2=C3OC(C(CC3=C(O)C=C2O)OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=CC(O)=C(O)C(O)=C2)C(O)=C1
InChI Identifier
InChI=1S/C44H36O22/c45-18-9-21(46)19(22(47)10-18)11-33(64-43(62)16-5-29(54)39(60)30(55)6-16)35(14-1-25(50)37(58)26(51)2-14)36-24(49)13-23(48)20-12-34(65-44(63)17-7-31(56)40(61)32(57)8-17)41(66-42(20)36)15-3-27(52)38(59)28(53)4-15/h1-10,13,33-35,41,45-61H,11-12H2
InChI KeySKYSKYXPHIEIOH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavans
Direct ParentCatechin gallates
Alternative Parents
Substituents
  • Catechin gallate
  • Epigallocatechin
  • Linear 1,7-diphenylheptane skeleton
  • 3'-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Hydroxyflavonoid
  • Cinnamylphenol
  • Linear 1,3-diarylpropanoid
  • Galloyl ester
  • Gallic acid or derivatives
  • P-hydroxybenzoic acid alkyl ester
  • M-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid ester
  • Benzoate ester
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Pyrogallol derivative
  • Benzenetriol
  • Benzoic acid or derivatives
  • Phloroglucinol derivative
  • Benzoyl
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Polyol
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.00088 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP3.33ALOGPS
logP5.93ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)7.76ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count17ChemAxon
Polar Surface Area405.74 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity224.57 m³·mol⁻¹ChemAxon
Polarizability84.96 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+283.29730932474
DeepCCS[M-H]-281.57330932474
DeepCCS[M-2H]-315.60730932474
DeepCCS[M+Na]+289.62630932474
AllCCS[M+H]+284.832859911
AllCCS[M+H-H2O]+284.932859911
AllCCS[M+NH4]+284.732859911
AllCCS[M+Na]+284.632859911
AllCCS[M-H]-285.632859911
AllCCS[M+Na-2H]-290.032859911
AllCCS[M+HCOO]-294.932859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Assamicain A 10V, Positive-QTOFsplash10-00kb-0400190524-ccba21c24c7df45c403a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Assamicain A 20V, Positive-QTOFsplash10-0ufs-0700951410-9a26316d4f843cd0d3302016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Assamicain A 40V, Positive-QTOFsplash10-0udi-0900300110-abec76b6b4e1bf9515092016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Assamicain A 10V, Negative-QTOFsplash10-014i-0200000429-4e66d6c84a8453ecf2022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Assamicain A 20V, Negative-QTOFsplash10-016r-0903100321-b6ba3205f37764218b8b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Assamicain A 40V, Negative-QTOFsplash10-016r-0902310200-72c0f5b817fa830cd2472016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Assamicain A 10V, Negative-QTOFsplash10-07vi-0304710609-f681334aeb2b9c2742382021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Assamicain A 20V, Negative-QTOFsplash10-016s-0900000331-3ac68574ca3e41d8a2b52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Assamicain A 40V, Negative-QTOFsplash10-05r0-1900010060-40a1af4dd9748f29519e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Assamicain A 10V, Positive-QTOFsplash10-00kb-0100012924-ca028e1068493fb945572021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Assamicain A 20V, Positive-QTOFsplash10-05mn-0420114942-135098cf88128f8278792021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Assamicain A 40V, Positive-QTOFsplash10-0fk9-1900448582-67b2f72d56b9f8c5cde82021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019355
KNApSAcK IDC00008930
Chemspider ID20128894
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14284578
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1879721
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .