Camelliatannin G (CHEM034251)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:46:48 UTC
Update Date2016-11-09 01:21:05 UTC
Accession NumberCHEM034251
Identification
Common NameCamelliatannin G
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(14S,15R,16S,20S,21S)-20-(3,4-Dihydroxyphenyl)-14-[(10S,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0,]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-4,7,8,9,21,24-hexahydroxy-2,12,29-trioxo-3,13,19,27,30-pentaoxaheptacyclo[13.12.3.0,.0,.0,.0,.0,]triaconta-5(28),6,8,10,17(26),18(23),24-heptaene-4-carboxylateGenerator
(14S,15R,16S,20S,21S)-20-(3,4-Dihydroxyphenyl)-14-[(10S,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-4,7,8,9,21,24-hexahydroxy-2,12,29-trioxo-3,13,19,27,30-pentaoxaheptacyclo[13.12.3.0¹,¹⁶.0⁵,²⁸.0⁶,¹¹.0¹⁷,²⁶.0¹⁸,²³]triaconta-5(28),6,8,10,17(26),18(23),24-heptaene-4-carboxylateGenerator
Chemical FormulaC49H34O29
Average Molecular Mass1086.782 g/mol
Monoisotopic Mass1086.119 g/mol
CAS Registry Number154524-53-5
IUPAC Name(14S,15R,16S,20S,21S)-20-(3,4-dihydroxyphenyl)-14-[(10S,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-4,7,8,9,21,24-hexahydroxy-2,12,29-trioxo-3,13,19,27,30-pentaoxaheptacyclo[13.12.3.0¹,¹⁶.0⁵,²⁸.0⁶,¹¹.0¹⁷,²⁶.0¹⁸,²³]triaconta-5(28),6,8,10,17(26),18(23),24-heptaene-4-carboxylic acid
Traditional Name(14S,15R,16S,20S,21S)-20-(3,4-dihydroxyphenyl)-14-[(10S,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-4,7,8,9,21,24-hexahydroxy-2,12,29-trioxo-3,13,19,27,30-pentaoxaheptacyclo[13.12.3.0¹,¹⁶.0⁵,²⁸.0⁶,¹¹.0¹⁷,²⁶.0¹⁸,²³]triaconta-5(28),6,8,10,17(26),18(23),24-heptaene-4-carboxylic acid
SMILES[H][C@@]12C3=C(OC11C(=O)OC(O)(C(O)=O)C4=C1C(=O)O[C@@]2([H])[C@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C41)[C@@]1([H])OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C=C2C(=O)OC[C@]1([H])O)C=C(O)C1=C3O[C@@]([H])(C2=CC(O)=C(O)C=C2)[C@@]([H])(O)C1
InChI IdentifierInChI=1S/C49H34O29/c50-15-2-1-10(3-17(15)52)37-21(56)4-11-16(51)8-23-27(38(11)73-37)29-40-41(39-22(57)9-72-42(64)12-5-18(53)31(58)34(61)24(12)25-13(43(65)74-39)6-19(54)32(59)35(25)62)76-44(66)14-7-20(55)33(60)36(63)26(14)28-30(45(67)75-40)48(29,77-23)47(70)78-49(28,71)46(68)69/h1-3,5-8,21-22,29,37,39-41,50-63,71H,4,9H2,(H,68,69)/t21-,22-,29-,37-,39-,40+,41+,48?,49?/m0/s1
InChI KeyMMIYRWRTSJNIBU-KHAHMKITSA-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
  • Hexacarboxylic acid or derivatives
  • Hydroxyflavonoid
  • Flavan-3-ol
  • 5-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 3-hydroxyflavonoid
  • 3'-hydroxyflavonoid
  • Flavan
  • Gallic acid or derivatives
  • 1-benzopyran
  • Benzopyran
  • Chromane
  • Coumaran
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Delta_valerolactone
  • Dihydropyranone
  • Delta valerolactone
  • Alkyl aryl ether
  • Benzenoid
  • Pyran
  • Oxane
  • Hydroxy acid
  • Monocyclic benzene moiety
  • Alpha-hydroxy acid
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Secondary alcohol
  • Lactone
  • Hemiacetal
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • 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 Solubility2.92 g/LALOGPS
logP2.57ALOGPS
logP2.05ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)1.93ChemAxon
pKa (Strongest Basic)-6.1ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count16ChemAxon
Polar Surface Area490.71 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity245.43 m³·mol⁻¹ChemAxon
Polarizability97.73 ųChemAxon
Number of Rings11ChemAxon
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, Positivesplash10-014r-9000000004-c314537c6d7189720370Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0670-9100000006-80721ce5ac7d989ca322Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9406060114-e2d50bc489ea74a4aef4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000f-9002002000-73ef6f3a465a54d6a3cfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ldl-9502001003-c070032c5127c5cffee7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05mo-6519122136-0fc80053fbd0c307a9b1Spectrum
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 IDNot Available
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 IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available