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Showing Compound Alatanin 2 (FDB018255)

Record Information
Version1.0
Creation date2010-04-08 22:13:36 UTC
Update date2019-11-26 03:15:55 UTC
Primary IDFDB018255
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAlatanin 2
DescriptionAlatanin 2 belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Alatanin 2 has been detected, but not quantified in, root vegetables. This could make alatanin 2 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Alatanin 2.
CAS Number131189-51-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.17 g/LALOGPS
logP2.32ALOGPS
logP1.21ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)6.39ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area306.35 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity207.63 m³·mol⁻¹ChemAxon
Polarizability81.67 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC39H43O20
IUPAC name3-[(3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1λ⁴-chromen-1-ylium
InChI IdentifierInChI=1S/C39H42O20/c1-51-23-10-17(5-6-20(23)42)36-26(13-19-21(43)11-18(41)12-22(19)55-36)56-39-35(50)33(48)37(28(58-39)15-54-38-34(49)32(47)31(46)27(14-40)57-38)59-29(44)7-4-16-8-24(52-2)30(45)25(9-16)53-3/h4-13,27-28,31-35,37-40,46-50H,14-15H2,1-3H3,(H3-,41,42,43,44,45)/p+1
InChI KeyGHSMFVLHRTWFOO-UHFFFAOYSA-O
Isomeric SMILESCOC1=CC(\C=C\C(=O)OC2C(COC3OC(CO)C(O)C(O)C3O)OC(OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC(OC)=C(O)C=C3)C(O)C2O)=CC(OC)=C1O
Average Molecular Weight831.7467
Monoisotopic Molecular Weight831.234768816
Classification
Description Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid-7-O-glycosides
Alternative Parents
Substituents
  • Flavonoid-7-o-glycoside
  • 3p-methoxyflavonoid-skeleton
  • 8-methoxyflavonoid-skeleton
  • Hydroxyflavonoid
  • Flavone
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Phenolic glycoside
  • Hexose monosaccharide
  • Chromone
  • Glycosyl compound
  • O-glycosyl compound
  • Benzopyran
  • 1-benzopyran
  • Methoxyphenol
  • Anisole
  • Phenoxy compound
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Oxane
  • Monosaccharide
  • Vinylogous acid
  • Heteroaromatic compound
  • Secondary alcohol
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Acetal
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Primary alcohol
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0200000090-f3a1013259e1893536982016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0079-1300000090-16d0cab44c06825046e52016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01vp-7921000020-e94f47454a3f62ea0f7a2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-2400000090-55bbab3911a383b1ad0b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03gi-3900000030-69050cd4226473131a7c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006x-9400000000-52c8c691d0c67c9c5d922016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0014008490-0fd30cbaa32cdd14a2be2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zfr-0234009460-a69fecdc66fca081c9d32021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-1977005320-ca676fa07b1cb99393242021-09-24View Spectrum
NMRNot 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 IDHMDB38826
CRC / DFC (Dictionary of Food Compounds) IDCNL87-O:LHT47-V
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00006864
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
Processing...
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