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Showing Compound Dihydromaleimide beta-D-glucoside (FDB002110)

Record Information
Version1.0
Creation date2010-04-08 22:05:14 UTC
Update date2020-02-24 19:10:25 UTC
Primary IDFDB002110
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDihydromaleimide beta-D-glucoside
DescriptionDihydromaleimide beta-D-glucoside belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Dihydromaleimide beta-D-glucoside has been detected, but not quantified in, common peas (Pisum sativum) and pulses. This could make dihydromaleimide beta-D-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dihydromaleimide beta-D-glucoside.
CAS Number26696-59-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility235 g/LALOGPS
logP-2.4ALOGPS
logP-2.6ChemAxon
logS-0.05ALOGPS
pKa (Strongest Acidic)10.21ChemAxon
pKa (Strongest Basic)-0.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area128.48 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity56.64 m³·mol⁻¹ChemAxon
Polarizability24.09 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H15NO7
IUPAC name5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,5-dihydro-1H-pyrrol-2-one
InChI IdentifierInChI=1S/C10H15NO7/c12-3-4-7(14)8(15)9(16)10(17-4)18-6-2-1-5(13)11-6/h1-2,4,6-10,12,14-16H,3H2,(H,11,13)
InChI KeyCAXBOXWWAIDBMS-UHFFFAOYSA-N
Isomeric SMILESOCC1OC(OC2NC(=O)C=C2)C(O)C(O)C1O
Average Molecular Weight261.2286
Monoisotopic Molecular Weight261.084851839
Classification
Description Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glycosyl compounds
Alternative Parents
Substituents
  • Hexose monosaccharide
  • O-glycosyl compound
  • Monosaccharide
  • Oxane
  • Cyclic carboximidic acid
  • Secondary alcohol
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Acetal
  • Polyol
  • Oxacycle
  • Organoheterocyclic compound
  • Primary alcohol
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic nitrogen compound
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSDihydromaleimide beta-D-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ff3-7960000000-23c26d260a864e6387f3Spectrum
Predicted GC-MSDihydromaleimide beta-D-glucoside, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001r-4111690000-3cae227f3b8bedd745baSpectrum
Predicted GC-MSDihydromaleimide beta-D-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ikc-2390000000-f6785ebaa9fbd2d824a52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-7910000000-08a108de8ae8a1d14cce2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9200000000-bf3ebd15a24b573b70352016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-7490000000-d67e41cc000fed4649942016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03fu-9730000000-9350cc4e6b902945c3e72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0005-9100000000-9a71d2f5e059d8611eea2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0290000000-bfaddef3cf7d35741b062021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01q9-9630000000-7caf220ed20b223b5ee12021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9600000000-71cf88c17fd3bc6100992021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01qa-9050000000-545c6799011dc4ebd4992021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9110000000-ae69bbcbbf9cc0f1837e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-9242ed64244102ba6f752021-09-24View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID77879498
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30277
CRC / DFC (Dictionary of Food Compounds) IDCFM50-Z:CFM53-C
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
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