Record Information
Version1.0
Creation date2010-04-08 22:12:39 UTC
Update date2019-11-26 03:13:47 UTC
Primary IDFDB016784
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCinnamtannin A2
DescriptionIsolated from Cinnamomum cassia (Chinese cinnamon). Cinnamtannin A2 is found in many foods, some of which are cocoa bean, chinese cinnamon, chocolate, and herbs and spices.
CAS Number86631-38-1
Structure
Thumb
Synonyms
SynonymSource
[Epicatechin(4b->8)]3-epicatechinHMDB
[Epicatechin(4b->8)]3epicatechindb_source
Cinnamtannin A2manual
Cinnamtannin Idb_source
Epicatechin tetramermanual
Predicted PropertiesNot Available
Chemical FormulaC60H50O24
IUPAC name
InChI IdentifierInChI=1S/C60H50O24/c61-23-13-34(71)42-41(14-23)81-55(20-2-6-26(63)31(68)10-20)51(78)48(42)44-36(73)17-38(75)46-50(53(80)57(83-59(44)46)22-4-8-28(65)33(70)12-22)47-39(76)18-37(74)45-49(52(79)56(84-60(45)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-40(77)54(82-58(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,40,48-57,61-80H,15H2/t40-,48-,49+,50-,51-,52-,53-,54-,55-,56-,57-/m1/s1
InChI KeyQFLMUASKTWGRQE-JNIIMKSASA-N
Isomeric SMILESO[C@@H]1CC2=C(O)C=C(O)C([C@@H]3[C@@H](O)[C@H](OC4=C([C@@H]5[C@@H](O)[C@H](OC6=C([C@@H]7[C@@H](O)[C@H](OC8=CC(O)=CC(O)=C78)C7=CC=C(O)C(O)=C7)C(O)=CC(O)=C56)C5=CC=C(O)C(O)=C5)C(O)=CC(O)=C34)C3=CC=C(O)C(O)=C3)=C2O[C@@H]1C1=CC=C(O)C(O)=C1
Average Molecular Weight1155.036
Monoisotopic Molecular Weight1154.26920249
Classification
ClassificationNot classified
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 62.39%; H 4.36%; O 33.24%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]D +89.2 (c, 0.9 in Me2CO)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f79-6900000006-fd839ac63a319cc8efa02016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001r-6400000089-09286542987f4ff0231c2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00li-4200000079-5ee48e0f30fd3e52a2452016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-2900000000-a8d9260315c5ff39bf5f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f79-6940210200-df945f1846b3c09225f62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002r-2890310103-c627b3115f6da73073d32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0aor-1900010050-369a63f9928c0034d7e92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4j-6930000020-c3dabb52c818fda950c12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-7900010012-238a9c2c4656299f4ccc2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-95dce1ee1f356c6d1e592021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-9800000000-76a53fc789443484db442021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ba-9400010010-d6723e6a71fe1b6635372021-09-23View Spectrum
NMRNot Available
ChemSpider ID10272879
ChEMBL IDNot Available
KEGG Compound IDC17625
Pubchem Compound ID16130899
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer ID196
DrugBank IDNot Available
HMDB IDHMDB37661
CRC / DFC (Dictionary of Food Compounds) IDKTF90-G:KTF91-H
EAFUS IDNot Available
Dr. Duke IDCINNAMTANNIN-A1|CINNAMTANNIN-A2
BIGG IDNot Available
KNApSAcK IDC00009107
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
— Rothwell JA, Pérez-Jiménez J, Neveu V, Medina-Ramon A, M'Hiri N, Garcia Lobato P, Manach C, Knox K, Eisner R, Wishart D, Scalbert A. (2013) Phenol-Explorer 3.0: a major update of the Phenol-Explorer database to incorporate data on the effects of food processing on polyphenol content. Database, 10.1093/database/bat070.