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Showing Compound Galactopinitol B (FDB013991)

Record Information
Version1.0
Creation date2010-04-08 22:11:01 UTC
Update date2019-11-26 03:09:23 UTC
Primary IDFDB013991
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameGalactopinitol B
DescriptionGalactopinitol B 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. Galactopinitol B is found, on average, in the highest concentration within soy beans (Glycine max). Galactopinitol B has also been detected, but not quantified in, pulses. This could make galactopinitol b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Galactopinitol B.
CAS Number88199-72-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility503 g/LALOGPS
logP-2.4ALOGPS
logP-4.9ChemAxon
logS0.15ALOGPS
pKa (Strongest Acidic)12.01ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area189.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity72.94 m³·mol⁻¹ChemAxon
Polarizability32.67 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC13H24O11
IUPAC name(1S,2R,3S,4R,5S,6S)-4-methoxy-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,5-tetrol
InChI IdentifierInChI=1S/C13H24O11/c1-22-11-7(18)6(17)8(19)12(10(11)21)24-13-9(20)5(16)4(15)3(2-14)23-13/h3-21H,2H2,1H3/t3-,4+,5+,6-,7+,8+,9-,10+,11-,12+,13+/m1/s1
InChI KeyWFSVEMFCPALUBB-DVLBVPSGSA-N
Isomeric SMILESCO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O
Average Molecular Weight356.3231
Monoisotopic Molecular Weight356.13186161
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
  • Cyclohexanol
  • Cyclitol or derivatives
  • Monosaccharide
  • Oxane
  • Cyclic alcohol
  • Secondary alcohol
  • Organoheterocyclic compound
  • Ether
  • Dialkyl ether
  • Oxacycle
  • Acetal
  • Polyol
  • Primary alcohol
  • Hydrocarbon derivative
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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-MS
TypeDescriptionSplash KeyView
Predicted GC-MSGalactopinitol B, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0udr-4965000000-ea7f644bbea46cf58ed3Spectrum
Predicted GC-MSGalactopinitol B, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0032-2541129000-e71a5fa209faeed4699fSpectrum
Predicted GC-MSGalactopinitol B, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052b-0905000000-370b6a7b722f654e0b4b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002b-0900000000-2f2ca525d664d44189272016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-1900000000-5bcfd7b92c4084509a0f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4l-1819000000-7f705eb6bde788371b822016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01tc-1901000000-127f3fa8d3de0c8aac242016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004l-4900000000-a26d6ab0f84ee5f53ccb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0209000000-214ddbeb7425034c0d612021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002b-0900000000-1048816396d9d89e02af2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fv-9630000000-af7fbdf51804bb12dcee2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0219000000-5ce033906f66bfce63692021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ab9-8694000000-3536bef09dfc79a8f8bb2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9200000000-e2a293700c3f311aa1082021-09-24View Spectrum
NMRNot Available
ChemSpider ID30777082
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID25200426
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35321
CRC / DFC (Dictionary of Food Compounds) IDBTS07-E:JMH05-M
EAFUS IDNot Available
Dr. Duke IDGALACTOPINITOL-B
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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).