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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:34:56 UTC
Update Date2022-03-07 02:56:06 UTC
HMDB IDHMDB0039203
Secondary Accession Numbers
  • HMDB39203
Metabolite Identification
Common NameCamelliatannin A
DescriptionCamelliatannin A belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin. Camelliatannin A is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, camelliatannin a has been detected, but not quantified in, fats and oils and tea. This could make camelliatannin a a potential biomarker for the consumption of these foods.
Structure
Data?1563863332
Synonyms
ValueSource
Camelliatannin aMeSH
Chemical FormulaC49H36O27
Average Molecular Weight1056.7939
Monoisotopic Molecular Weight1056.144395946
IUPAC Name19-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-14-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2,3,4,7,8,9-hexahydroxy-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6(11),7,9-hexaene-12,17-dione
Traditional Name19-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-14-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2,3,4,7,8,9-hexahydroxy-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6(11),7,9-hexaene-12,17-dione
CAS Registry Number138256-93-6
SMILES
OC1CC2=C(O)C=C(O)C(C3C4OC(=O)C5=C3C(O)=C(O)C(O)=C5C3=C(C=C(O)C(O)=C3O)C(=O)OC4C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OCC3O)=C2OC1C1=CC(O)=C(O)C=C1
InChI Identifier
InChI=1S/C49H36O27/c50-15-2-1-10(3-17(15)52)41-22(57)4-11-16(51)8-18(53)27(42(11)73-41)30-29-31-28(38(65)40(67)39(29)66)26-14(7-21(56)34(61)37(26)64)48(70)76-45(44(30)75-49(31)71)43-23(58)9-72-46(68)12-5-19(54)32(59)35(62)24(12)25-13(47(69)74-43)6-20(55)33(60)36(25)63/h1-3,5-8,22-23,30,41,43-45,50-67H,4,9H2
InChI KeyVFRPPNXPLILJQH-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
  • Isochromane
  • 2-benzopyran
  • 1-benzopyran
  • Catechol
  • Phenol
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Benzenoid
  • Carboxylic acid ester
  • Lactone
  • Secondary alcohol
  • Oxacycle
  • Carboxylic acid derivative
  • Polyol
  • Organoheterocyclic compound
  • Ether
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Alcohol
  • 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 SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.04 g/LALOGPS
logP3.02ALOGPS
logP3.21ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)7.23ChemAxon
pKa (Strongest Basic)-6.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count18ChemAxon
Polar Surface Area478.57 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity249.14 m³·mol⁻¹ChemAxon
Polarizability95.26 ųChemAxon
Number of Rings10ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+308.82530932474
DeepCCS[M-H]-307.10130932474
DeepCCS[M-2H]-341.13430932474
DeepCCS[M+Na]+315.15430932474
AllCCS[M+H]+294.632859911
AllCCS[M+H-H2O]+295.232859911
AllCCS[M+NH4]+294.132859911
AllCCS[M+Na]+293.932859911
AllCCS[M-H]-301.332859911
AllCCS[M+Na-2H]-306.432859911
AllCCS[M+HCOO]-312.032859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliatannin A 10V, Positive-QTOFsplash10-052r-9006000222-77d5655d3e0c8ded185b2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliatannin A 20V, Positive-QTOFsplash10-000i-9232000268-70e6844a32480424ec3d2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliatannin A 40V, Positive-QTOFsplash10-004j-0096011320-767b05641bdc4b67d3772015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliatannin A 10V, Negative-QTOFsplash10-0bt9-9004003001-829223b934e56a5613bf2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliatannin A 20V, Negative-QTOFsplash10-0f79-5942001202-557a11bb230d91959bef2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliatannin A 40V, Negative-QTOFsplash10-006x-5349200121-051e2fa29e49623ea8422015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliatannin A 10V, Positive-QTOFsplash10-0a4i-9000001000-d537c0222ff050cd84122021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliatannin A 20V, Positive-QTOFsplash10-0a4i-9001001002-705d0af8c4b60a4000a12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliatannin A 40V, Positive-QTOFsplash10-0pxs-7104279007-37c43a005924818fdfb02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliatannin A 10V, Negative-QTOFsplash10-0a4i-9000000000-bdd32802555f1e1a9b512021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliatannin A 20V, Negative-QTOFsplash10-0a4i-9001000004-2b2e4f832c0760b9d4702021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliatannin A 40V, Negative-QTOFsplash10-00ts-4185014009-23f02d0c356bd2d77e0b2021-09-24Wishart 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 IDFDB018731
KNApSAcK IDC00009361
Chemspider ID17286663
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16129875
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .