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Showing Compound Camellianin D (FDB019257)

Record Information
Version1.0
Creation date2010-04-08 22:14:14 UTC
Update date2019-11-26 03:17:20 UTC
Primary IDFDB019257
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCamellianin D
DescriptionCamellianin D belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin. Camellianin D is an extremely weak basic (essentially neutral) compound (based on its pKa). Camellianin D has been detected, but not quantified in, fats and oils and tea. This could make camellianin D a potential biomarker for the consumption of these foods.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Predicted Properties
PropertyValueSource
Water Solubility2.92 g/LALOGPS
logP3.88ALOGPS
logP5.27ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)6.55ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count41ChemAxon
Hydrogen Donor Count31ChemAxon
Polar Surface Area865.22 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity428.11 m³·mol⁻¹ChemAxon
Polarizability166.39 ųChemAxon
Number of Rings15ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC83H62O50
IUPAC name(10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-12-yl 2-{[(11R,12R)-12-[(10R,11S)-11-{[(3R)-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[12.4.0.0^{2,7}]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,11,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy}-3,4,5-trihydroxybenzoate
InChI IdentifierInChI=1S/C83H62O50/c84-27-2-1-17(3-29(27)86)66-39(96)6-19-28(85)14-30(87)49(67(19)127-66)64(112)71-72(132-81(120)24-11-37(94)54(102)61(109)46(24)45-23(80(119)130-71)10-36(93)53(101)60(45)108)69-40(97)15-123-77(116)25-13-41(57(105)63(111)48(25)47-21(78(117)128-69)8-34(91)55(103)62(47)110)125-68-26(12-38(95)56(104)65(68)113)82(121)133-74-73(131-75(114)18-4-31(88)50(98)32(89)5-18)70-42(126-83(74)122)16-124-76(115)20-7-33(90)51(99)58(106)43(20)44-22(79(118)129-70)9-35(92)52(100)59(44)107/h1-5,7-14,39-40,42,64,66,69-74,83-113,122H,6,15-16H2/t39-,40-,42-,64?,66?,69-,70-,71+,72+,73+,74-,83?/m1/s1
InChI KeyHVRIHMHFMAINAY-PJXRUGNLSA-N
Isomeric SMILESOC([C@@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C(=O)O[C@H]1[C@@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(OC3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]3C(O)O[C@@H]4COC(=O)C5=C(C(O)=C(O)C(O)=C5)C5=C(O)C(O)=C(O)C=C5C(=O)O[C@H]4[C@@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)=C2O)C(=O)OC[C@H]1O)C1=C2OC([C@H](O)CC2=C(O)C=C1O)C1=CC=C(O)C(O)=C1
Average Molecular Weight1859.3504
Monoisotopic Molecular Weight1858.230883084
Classification
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
  • Hydroxyflavonoid
  • Flavan-3-ol
  • 7-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 3-hydroxyflavonoid
  • 3'-hydroxyflavonoid
  • Flavan
  • Galloyl ester
  • Gallic acid or derivatives
  • P-hydroxybenzoic acid alkyl ester
  • M-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid ester
  • Dihydroxybenzoic acid
  • Diaryl ether
  • 1-benzopyran
  • Benzopyran
  • Chromane
  • Benzoate ester
  • Pyrogallol derivative
  • Benzoic acid or derivatives
  • Benzenetriol
  • Phenoxy compound
  • Phenol ether
  • Catechol
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Alkyl aryl ether
  • Benzenoid
  • Oxane
  • Monosaccharide
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Lactone
  • Hemiacetal
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 53.62%; H 3.36%; O 43.02%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
SpectraNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39629
CRC / DFC (Dictionary of Food Compounds) IDLVW26-X:LVW26-X
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference