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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:46:01 UTC
Update Date2022-03-07 02:56:53 UTC
HMDB IDHMDB0041119
Secondary Accession Numbers
  • HMDB41119
Metabolite Identification
Common NameCamelliatannin H
DescriptionCamelliatannin H belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Camelliatannin H is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, camelliatannin H has been detected, but not quantified in, fats and oils and tea. This could make camelliatannin H a potential biomarker for the consumption of these foods.
Structure
Data?1563863625
Synonyms
ValueSource
3,4,5,13,21,22,23-Heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-12-yl 2-({7,8,9,12,13,20,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-14-yl}oxy)-3,4,5-trihydroxybenzoic acidGenerator
Chemical FormulaC68H48O44
Average Molecular Weight1569.0823
Monoisotopic Molecular Weight1568.151844904
IUPAC Name3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl 2-({7,8,9,12,13,20,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11(16),12,14,26,28,30,32(37),33,35-dodecaen-14-yl}oxy)-3,4,5-trihydroxybenzoate
Traditional Name3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl 2-({7,8,9,12,13,20,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11(16),12,14,26,28,30,32(37),33,35-dodecaen-14-yl}oxy)-3,4,5-trihydroxybenzoate
CAS Registry Number148159-86-8
SMILES
OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)OC1C(OC2=O)C(O)OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC12
InChI Identifier
InChI=1S/C68H48O44/c69-20-1-12(2-21(70)37(20)77)59(92)109-55-53-29(10-102-60(93)13-3-22(71)38(78)45(85)31(13)33-15(62(95)107-53)5-24(73)40(80)47(33)87)105-67(100)57(55)112-66(99)19-8-27(76)43(83)51(91)52(19)104-28-9-18-36(50(90)44(28)84)35-17(7-26(75)42(82)49(35)89)64(97)110-56-54-30(106-68(101)58(56)111-65(18)98)11-103-61(94)14-4-23(72)39(79)46(86)32(14)34-16(63(96)108-54)6-25(74)41(81)48(34)88/h1-9,29-30,53-58,67-91,100-101H,10-11H2
InChI KeyZBMOTLSIXHTGAG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassTannins
Sub ClassHydrolyzable tannins
Direct ParentHydrolyzable tannins
Alternative Parents
Substituents
  • Hydrolyzable tannin
  • Galloyl ester
  • Gallic acid or derivatives
  • Dihydroxybenzoic acid
  • P-hydroxybenzoic acid alkyl ester
  • M-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid ester
  • Diaryl ether
  • Benzoate ester
  • Pyrogallol derivative
  • Benzenetriol
  • Benzoic acid or derivatives
  • Phenoxy compound
  • Phenol ether
  • Benzoyl
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Oxane
  • Monosaccharide
  • Hemiacetal
  • Carboxylic acid ester
  • Lactone
  • Polyol
  • Ether
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Oxacycle
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • 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 Solubility2.4 g/LALOGPS
logP3.7ALOGPS
logP4.46ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)5.77ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count35ChemAxon
Hydrogen Donor Count25ChemAxon
Polar Surface Area743.84 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity353.4 m³·mol⁻¹ChemAxon
Polarizability139.13 ųChemAxon
Number of Rings13ChemAxon
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-2H]-400.08630932474
DeepCCS[M+Na]+373.89630932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliatannin H 10V, Positive-QTOFsplash10-0uxr-0301193003-10398b430cf4611244762017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliatannin H 20V, Positive-QTOFsplash10-0udu-0302091002-8428a3a0934255de77762017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliatannin H 40V, Positive-QTOFsplash10-1029-0900170201-39889cc53bd23f038bbd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliatannin H 10V, Negative-QTOFsplash10-01b9-0101092003-f2b0020e27f7d7d3a5d72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliatannin H 20V, Negative-QTOFsplash10-0ldr-1701090006-03abfb60fd201f3dbe562017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliatannin H 40V, Negative-QTOFsplash10-00o0-0904010603-60bcd4c3ef696689aabf2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliatannin H 10V, Positive-QTOFsplash10-0gb9-0101090000-f301b0c018f50f77cb422021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliatannin H 20V, Positive-QTOFsplash10-0gbi-0401090003-6abbd055ec754aa8415f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliatannin H 40V, Positive-QTOFsplash10-0j6r-2703390300-09e186a8e438b02b7a0c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliatannin H 10V, Negative-QTOFsplash10-0159-0300091203-2252213451ba8ddb7aea2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliatannin H 20V, Negative-QTOFsplash10-014i-0403291003-9ccf990351e2a1de491f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliatannin H 40V, Negative-QTOFsplash10-00or-1901150001-72a20975d9b9a73ee6e32021-09-22Wishart 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 IDFDB021001
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131753033
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.. .