Camelliatannin E (CHEM034490)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:57:22 UTC
Update Date2016-11-09 01:21:08 UTC
Accession NumberCHEM034490
Identification
Common NameCamelliatannin E
ClassSmall Molecule
DescriptionCamelliatannin E is found in fats and oils. Camelliatannin E is a constituent of the leaves of Camellia japonica.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC49H38O28
Average Molecular Mass1074.809 g/mol
Monoisotopic Mass1074.155 g/mol
CAS Registry Number148132-92-7
IUPAC Name10-(11-{[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl](hydroxy)methyl}-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0²,⁷]octadeca-1(18),2(7),3,5,14,16-hexaen-10-yl)-3,4,5,11,17,18,19-heptahydroxy-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaene-8,14-dione
Traditional Name10-(11-{[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl](hydroxy)methyl}-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0²,⁷]octadeca-1(18),2(7),3,5,14,16-hexaen-10-yl)-3,4,5,11,17,18,19-heptahydroxy-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaene-8,14-dione
SMILESOC(C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C(=O)OC1C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C(=O)OCC1O)C1=C(O)C=C(O)C2=C1OC(C(O)C2)C1=CC=C(O)C(O)=C1
InChI IdentifierInChI=1S/C49H38O28/c50-17-2-1-11(3-19(17)52)41-25(58)4-12-18(51)9-20(53)31(42(12)74-41)40(68)44-45(77-49(72)16-8-24(57)35(63)39(67)30(16)29-15(48(71)76-44)7-23(56)34(62)38(29)66)43-26(59)10-73-46(69)13-5-21(54)32(60)36(64)27(13)28-14(47(70)75-43)6-22(55)33(61)37(28)65/h1-3,5-9,25-26,40-41,43-45,50-68H,4,10H2
InChI KeyXSWKCRGTEVOEIG-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
  • 3'-hydroxyflavonoid
  • 3-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Flavan-3-ol
  • Hydroxyflavonoid
  • Flavan
  • Tetracarboxylic acid or derivatives
  • Gallic acid or derivatives
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Catechol
  • Phenol
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Monocyclic benzene moiety
  • Lactone
  • Secondary alcohol
  • Carboxylic acid ester
  • Polyol
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Alcohol
  • Aromatic alcohol
  • Organooxygen compound
  • Organic oxide
  • 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 Solubility2.15 g/LALOGPS
logP2.87ALOGPS
logP2.76ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)7.25ChemAxon
pKa (Strongest Basic)-6.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count19ChemAxon
Polar Surface Area498.8 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity251.84 m³·mol⁻¹ChemAxon
Polarizability95.65 ųChemAxon
Number of Rings9ChemAxon
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, Positivesplash10-0a6r-9112000004-b22bc2ecf101e5c4d628Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4s-9302000704-3fb2b83310b8bdfd1d02Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w90-5904010001-f67009c5e5c96e880235Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00dl-9025003000-c81c202bbe74ddd5703dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0k9m-7974000600-3b563e5f32571af6f278Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ox-3209010200-d8494da08571ad5630faSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-5e4bdd4acc7d4976d885Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00xu-8009000000-96ef0d1669733a374cb4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dr-3029001001-6d03be52f3d8f1b55476Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000001100-792ecb22e46333dd0b7aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-9107001203-f5e9ed83a721b5fcbd2bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00xr-3409001000-88a52968270052c38a4fSpectrum
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 IDHMDB0041377
FooDB IDFDB021308
Phenol Explorer IDNot Available
KNApSAcK IDC00009333
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35015166
ChEBI IDNot Available
PubChem Compound ID131753128
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.