Alatanin A (CHEM034299)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:48:57 UTC
Update Date2016-11-09 01:21:06 UTC
Accession NumberCHEM034299
Identification
Common NameAlatanin A
ClassSmall Molecule
DescriptionAlatanin A is found in root vegetables. Alatanin A is isolated from purple yam tubers (Dioscorea alata).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC67H81O39
Average Molecular Mass1510.337 g/mol
Monoisotopic Mass1509.435 g/mol
CAS Registry Number139610-21-2
IUPAC Name3-{[6-({[3,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
Traditional Name3-{[6-({[3,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
SMILESCOC1=CC(\C=C\C(=O)OCC2OC(OC3=CC(O)=C4C=C(OC5OC(COC6OC(COC(=O)\C=C\C7=CC(OC)=C(O)C(OC)=C7)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)C(O)C5O)C(=[O+]C4=C3)C3=CC=C(O)C(OC4OC(CO)C(O)C(O)C4O)=C3)C(O)C(O)C2O)=CC(OC)=C1O
InChI IdentifierInChI=1S/C67H80O39/c1-90-33-11-24(12-34(91-2)45(33)74)5-9-43(72)94-21-40-49(78)54(83)56(85)64(104-40)97-27-16-30(71)28-18-37(61(98-31(28)17-27)26-7-8-29(70)32(15-26)99-65-57(86)52(81)47(76)38(19-68)101-65)100-66-58(87)55(84)50(79)41(105-66)23-96-63-60(89)62(106-67-59(88)53(82)48(77)39(20-69)102-67)51(80)42(103-63)22-95-44(73)10-6-25-13-35(92-3)46(75)36(14-25)93-4/h5-18,38-42,47-60,62-69,76-89H,19-23H2,1-4H3,(H3-,70,71,72,73,74,75)/p+1
InChI KeyHWNDTEYNINVJQQ-UHFFFAOYSA-O
Chemical Taxonomy
Description belongs to the class of organic compounds known as anthocyanidin 7-o-6-p-coumaroyl glycosides. These are anthocyanidin 7-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentAnthocyanidin 7-O-6-p-coumaroyl glycosides
Alternative Parents
Substituents
  • Anthocyanidin 7-o-6-p-coumaroyl-glycoside
  • Flavonoid 3-o-6-p-coumaroyl-glycoside
  • Anthocyanidin 3-o-6-p-coumaroyl-glycoside
  • Oligosaccharide
  • Anthocyanin
  • Anthocyanidin-7-o-glycoside
  • Anthocyanidin-3p-o-glycoside
  • Anthocyanidin-3-o-glycoside
  • Flavonoid-3-o-glycoside
  • Flavonoid-7-o-glycoside
  • 4'-hydroxyflavonoid
  • Hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Anthocyanidin
  • Phenolic glycoside
  • Cinnamic acid ester
  • Cinnamic acid or derivatives
  • Coumaric acid or derivatives
  • Hydroxycinnamic acid or derivatives
  • O-glycosyl compound
  • Glycosyl compound
  • Methoxyphenol
  • Dimethoxybenzene
  • Benzopyran
  • M-dimethoxybenzene
  • 1-benzopyran
  • Methoxybenzene
  • Styrene
  • Anisole
  • Phenol ether
  • Phenoxy compound
  • Phenol
  • Fatty acid ester
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Fatty acyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Oxane
  • Heteroaromatic compound
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Acetal
  • Ether
  • Polyol
  • Oxacycle
  • Organoheterocyclic compound
  • Primary alcohol
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Organic cation
  • 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 Solubility0.66 g/LALOGPS
logP1.29ALOGPS
logP-3.4ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)6.52ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count36ChemAxon
Hydrogen Donor Count20ChemAxon
Polar Surface Area599.56 ŲChemAxon
Rotatable Bond Count28ChemAxon
Refractivity354.32 m³·mol⁻¹ChemAxon
Polarizability145.84 ųChemAxon
Number of Rings10ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00mp-0748902055-aa2d81282308b5f36c41Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05r0-0712905067-3e98159e62427778b540Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05r1-0803707059-82e36613b4368e81f95fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05ra-0319311035-af78cf824646a0098c68Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004j-0404521029-842d03fb7e250eee58b4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dj-0974150008-f3d9f350b251f1c3e1faSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
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 IDHMDB0041165
FooDB IDFDB021055
Phenol Explorer IDNot Available
KNApSAcK IDC00055482
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID131753053
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.