Flaxseed lignan-HMGA oligomer (CHEM030738)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 02:07:00 UTC
Update Date2016-11-09 01:19:08 UTC
Accession NumberCHEM030738
Identification
Common NameFlaxseed lignan-HMGA oligomer
ClassSmall Molecule
DescriptionFlaxseed lignan-HMGA oligomer is found in fats and oils. Flaxseed lignan-HMGA oligomer is a constituent of the seeds of Linum usitatissimum (flax).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
5-({6-[4-({6-[({5-[(6-{2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoyl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3-hydroxy-3-methyl-5-oxopentanoateHMDB
Chemical FormulaC76H106O39
Average Molecular Mass1643.631 g/mol
Monoisotopic Mass1642.631 g/mol
CAS Registry NumberNot Available
IUPAC Name5-({6-[4-({6-[({5-[(6-{2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoyl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3-hydroxy-3-methyl-5-oxopentanoic acid
Traditional Name5-({6-[4-({6-[({5-[(6-{2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoyl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3-hydroxy-3-methyl-5-oxopentanoic acid
SMILESCOC1=C(O)C=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(COC(=O)CC(C)(O)CC(=O)OCC3OC(OCC(CC4=CC(OC)=C(O)C=C4)C(COC4OC(COC(=O)CC(C)(O)CC(O)=O)C(O)C(O)C4O)CC4=CC(OC)=C(O)C=C4)C(O)C(O)C3O)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=C1
InChI IdentifierInChI=1S/C76H106O39/c1-75(99,23-55(82)83)24-56(84)105-32-52-60(88)64(92)68(96)72(113-52)110-30-41(17-37-9-13-45(80)49(21-37)103-5)42(18-38-10-14-46(81)50(22-38)104-6)31-111-74-70(98)66(94)62(90)54(115-74)34-107-58(86)26-76(2,100)25-57(85)106-33-53-61(89)65(93)69(97)73(114-53)109-29-40(16-36-8-12-44(79)48(20-36)102-4)39(15-35-7-11-43(78)47(19-35)101-3)28-108-71-67(95)63(91)59(87)51(27-77)112-71/h7-14,19-22,39-42,51-54,59-74,77-81,87-100H,15-18,23-34H2,1-6H3,(H,82,83)
InChI KeyDQIYBQNLWFVQIW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.
KingdomOrganic compounds
Super ClassLignans, neolignans and related compounds
ClassLignan glycosides
Sub ClassNot Available
Direct ParentLignan glycosides
Alternative Parents
Substituents
  • Lignan glycoside
  • Dibenzylbutane lignan skeleton
  • Saccharolipid
  • Fatty acyl glycoside of mono- or disaccharide
  • Fatty acyl glycoside
  • Tetracarboxylic acid or derivatives
  • Alkyl glycoside
  • O-glycosyl compound
  • Glycosyl compound
  • Methoxyphenol
  • Phenol ether
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Alkyl aryl ether
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Fatty acid ester
  • Monocyclic benzene moiety
  • Fatty acyl
  • Benzenoid
  • Monosaccharide
  • Oxane
  • Tertiary alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Polyol
  • Organoheterocyclic compound
  • Acetal
  • Ether
  • Oxacycle
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Carbonyl group
  • Alcohol
  • Primary alcohol
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.49 g/LALOGPS
logP0.99ALOGPS
logP-1.9ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)3.75ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count36ChemAxon
Hydrogen Donor Count20ChemAxon
Polar Surface Area611.33 ŲChemAxon
Rotatable Bond Count44ChemAxon
Refractivity386.03 m³·mol⁻¹ChemAxon
Polarizability161.38 ųChemAxon
Number of Rings8ChemAxon
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, Positivesplash10-056r-0102229000-d1ebba95575402e78af9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0mmi-0307669001-6b5c50731de1cd2bd9c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004j-3718389223-e23fbe798a6e41d1b1a2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-022c-0902238114-abc13406d2e460ef9509Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-024l-1901115022-9ec2f5bc6faecb5279f9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-2900131000-d2f92c0163699b82b81bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03k9-0100809000-4507f78a6941ad2e3c41Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bt9-3304529001-a8204e570c8b41ea93c7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052v-4201139101-8b5727b106ee03a84717Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0059-0209204000-c89be5080afadd1112e5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0209123000-5d659fc9a4f6b18dcc1dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-054o-1409145010-56fdd99d7eb77cabd5ceSpectrum
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 IDHMDB0037119
FooDB IDFDB016113
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID131752155
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.