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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:50:44 UTC
Update Date2022-03-07 02:56:55 UTC
HMDB IDHMDB0041182
Secondary Accession Numbers
  • HMDB41182
Metabolite Identification
Common NameCamellioferin A
DescriptionCamellioferin A 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. Camellioferin A is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, camellioferin a has been detected, but not quantified in, fats and oils. This could make camellioferin a a potential biomarker for the consumption of these foods.
Structure
Data?1563863634
Synonyms
ValueSource
3,4,5,21,22,23-Hexahydroxy-8,18-dioxo-13-(2,3,4-trihydroxybenzoyloxy)-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-({7,8,9,12,13,14,20,29,30,33,34,35-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-28-yl}oxy)-3,4,5-trihydroxybenzoic acidGenerator
Camellioferin aMeSH
Chemical FormulaC75H52O48
Average Molecular Weight1721.1866
Monoisotopic Molecular Weight1720.16280352
IUPAC Name3,4,5,21,22,23-hexahydroxy-8,18-dioxo-13-(2,3,4-trihydroxybenzoyloxy)-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-12-yl 2-({7,8,9,12,13,14,20,29,30,33,34,35-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(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-28-yl}oxy)-3,4,5-trihydroxybenzoate
Traditional Name3,4,5,21,22,23-hexahydroxy-8,18-dioxo-13-(2,3,4-trihydroxybenzoyloxy)-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-12-yl 2-({7,8,9,12,13,14,20,29,30,33,34,35-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(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-28-yl}oxy)-3,4,5-trihydroxybenzoate
CAS Registry Number159935-08-7
SMILES
OC1OC2COC(=O)C3=C(C(O)=C(O)C(OC4=C(O)C(O)=C(O)C=C4C(=O)OC4C(OC(=O)C5=CC=C(O)C(O)=C5O)OC5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(O)C=C6C(=O)OC5C4OC(=O)C4=CC(O)=C(O)C(O)=C4)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC2C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC12
InChI Identifier
InChI=1S/C75H52O48/c76-23-2-1-15(41(85)43(23)87)68(105)123-75-64(62(119-65(102)14-3-24(77)42(86)25(78)4-14)60-34(116-75)13-113-66(103)16-5-26(79)44(88)51(95)35(16)36-17(70(107)118-60)6-27(80)45(89)52(36)96)122-73(110)22-10-31(84)49(93)57(101)58(22)114-32-11-21-40(56(100)50(32)94)39-18(7-28(81)48(92)55(39)99)69(106)117-59-33(12-112-67(21)104)115-74(111)63-61(59)120-71(108)19-8-29(82)46(90)53(97)37(19)38-20(72(109)121-63)9-30(83)47(91)54(38)98/h1-11,33-34,59-64,74-101,111H,12-13H2
InChI KeyHIEPWSQQWGRZIO-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
  • Diaryl ether
  • P-hydroxybenzoic acid alkyl ester
  • M-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid ester
  • O-hydroxybenzoic acid ester
  • Dihydroxybenzoic acid
  • Salicylic acid or derivatives
  • Benzoate ester
  • Pyrogallol derivative
  • 5-unsubstituted pyrrogallol
  • Benzenetriol
  • Benzoic acid or derivatives
  • Phenoxy compound
  • Benzoyl
  • Phenol ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Benzenoid
  • Monosaccharide
  • Oxane
  • Vinylogous acid
  • Lactone
  • Carboxylic acid ester
  • Hemiacetal
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Polyol
  • Ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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 Solubility2.36 g/LALOGPS
logP3.94ALOGPS
logP6.7ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)5.78ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count38ChemAxon
Hydrogen Donor Count27ChemAxon
Polar Surface Area810.6 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity389.17 m³·mol⁻¹ChemAxon
Polarizability149.75 ųChemAxon
Number of Rings14ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camellioferin A 10V, Positive-QTOFsplash10-0uk9-0900020301-ac597075b85a6ad8165c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camellioferin A 20V, Positive-QTOFsplash10-0udi-0900002101-f6b2ea3acbeb53e3a0232017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camellioferin A 40V, Positive-QTOFsplash10-0udi-0900015301-d9a0f0ed448f7617ac8d2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camellioferin A 10V, Negative-QTOFsplash10-014i-0900012403-b80425eee866ec6bb3942017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camellioferin A 20V, Negative-QTOFsplash10-016r-0901022103-b6616482445c7e33c8b12017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camellioferin A 40V, Negative-QTOFsplash10-017i-0902010402-d0f544c52c2699362b4b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camellioferin A 10V, Negative-QTOFsplash10-014i-0300032902-3551322d21a647bb8e272021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camellioferin A 20V, Negative-QTOFsplash10-0w29-0302037904-a1cbefa3e96692a849142021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camellioferin A 40V, Negative-QTOFsplash10-03dj-6600019001-c27a22e4f3a5791841b02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camellioferin A 10V, Positive-QTOFsplash10-0udi-0200090201-0c4e21e9cc22ce5accc62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camellioferin A 20V, Positive-QTOFsplash10-0uk9-0900088503-0f14eebbd30a989571402021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camellioferin A 40V, Positive-QTOFsplash10-0v5c-0703026900-13169e63a05940b2067a2021-09-24Wishart 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 IDFDB021078
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131753060
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.. .