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(3R)-3,4-Dihydroxy-3-(hydroxymethyl)butanenitrile 4-glucoside (FDB012344)

Record Information
Version1.0
Creation date2010-04-08 22:10:07 UTC
Update date2019-11-26 03:06:36 UTC
Primary IDFDB012344
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(3R)-3,4-Dihydroxy-3-(hydroxymethyl)butanenitrile 4-glucoside
Description(3R)-3,4-Dihydroxy-3-(hydroxymethyl)butanenitrile 4-glucoside belongs to the class of organic compounds known as glycosylglycerols. These are glycerolipids structurally characterized by the presence of one or more sugar residues attached to glycerol via a glycosidic linkage. Based on a literature review a small amount of articles have been published on (3R)-3,4-Dihydroxy-3-(hydroxymethyl)butanenitrile 4-glucoside.
CAS Number148965-97-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility62.9 g/LALOGPS
logP-1.9ALOGPS
logP-3.9ChemAxon
logS-0.67ALOGPS
pKa (Strongest Acidic)12.08ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area163.63 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity62.58 m³·mol⁻¹ChemAxon
Polarizability27.71 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H19NO8
IUPAC name3,4-dihydroxy-3-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)butanenitrile
InChI IdentifierInChI=1S/C11H19NO8/c12-2-1-11(18,4-14)5-19-10-9(17)8(16)7(15)6(3-13)20-10/h6-10,13-18H,1,3-5H2
InChI KeyNYBBODHIFBLFMJ-UHFFFAOYSA-N
Isomeric SMILESOCC1OC(OCC(O)(CO)CC#N)C(O)C(O)C1O
Average Molecular Weight293.2705
Monoisotopic Molecular Weight293.111066589
Classification
Description Belongs to the class of organic compounds known as glycosylglycerols. These are glycerolipids structurally characterized by the presence of one or more sugar residues attached to glycerol via a glycosidic linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassGlycosylglycerols
Direct ParentGlycosylglycerols
Alternative Parents
Substituents
  • Glycosylglycerol
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty acyl
  • Monosaccharide
  • Oxane
  • Tertiary alcohol
  • Secondary alcohol
  • Nitrile
  • Carbonitrile
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 45.05%; H 6.53%; N 4.78%; O 43.64%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
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(3R)-3,4-Dihydroxy-3-(hydroxymethyl)butanenitrile 4-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-08i0-6490000000-ff8c3f61f47dddbeb71fSpectrum
Predicted GC-MS(3R)-3,4-Dihydroxy-3-(hydroxymethyl)butanenitrile 4-glucoside, 5 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-1231039000-3b7930a14880a3c5626dSpectrum
Predicted GC-MS(3R)-3,4-Dihydroxy-3-(hydroxymethyl)butanenitrile 4-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(3R)-3,4-Dihydroxy-3-(hydroxymethyl)butanenitrile 4-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01tc-1390000000-94aada39a91a85a8f8b32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-3930000000-e2096e58b4742d027fbe2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dm-9800000000-d156848eda02249208c32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01ox-2790000000-b645c838d5fdf60e8b632016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03kc-6950000000-92b0855e4082c8aaaeef2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-0e5d109a1519441a9b6a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01ox-1790000000-53189ffc47cb3152e8fd2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-055f-3940000000-a7e189fea8422907a5422021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5c-9200000000-5de95052d0a3c37612b92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ox-0690000000-48ae3b7209d8f32108592021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03ka-9600000000-e57c2df815db5808ba822021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9200000000-a798793dcbcf46a072a82021-09-23View 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 IDHMDB34085
CRC / DFC (Dictionary of Food Compounds) IDHFR67-L:HGL78-S
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