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Showing Compound beta-Lactose (FDB021790)

Record Information
Version1.0
Creation date2011-04-08 16:57:49 UTC
Update date2019-11-26 03:20:52 UTC
Primary IDFDB021790
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namebeta-Lactose
Descriptionbeta-Lactose, also known as galb1-4GLCB or b-D-lactose, 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. beta-Lactose is found, on average, in the highest concentration within a few different foods, such as baby food, dried milk, and whey and in a lower concentration in salad dressing, pastry, and yogurt. beta-Lactose has also been detected, but not quantified in, several different foods, such as leeks (Allium porrum), sesames (Sesamum orientale), lard, black tea, and snails (Gastropoda). This could make beta-lactose a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on beta-Lactose.
CAS Number5965-66-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
4-O-beta-D-Galactopyranosyl-beta-D-glucopyranoseChEBI
beta-D-Galactopyranosyl-(1->4)-beta-D-glucoseChEBI
beta-D-Galp-(1->4)-beta-D-GLCPChEBI
beta-D-LactoseChEBI
Galb1-4GLCBChEBI
Galbeta1-4glcbetaChEBI
LACTOSEChEBI
WURCS=2.0/2,2,1/[a2122h-1b_1-5][a2112h-1b_1-5]/1-2/a4-b1ChEBI
4-O-b-D-Galactopyranosyl-b-D-glucopyranoseGenerator
4-O-Β-D-galactopyranosyl-β-D-glucopyranoseGenerator
b-D-Galactopyranosyl-(1->4)-b-D-glucoseGenerator
Β-D-galactopyranosyl-(1->4)-β-D-glucoseGenerator
b-D-Galp-(1->4)-b-D-GLCPGenerator
Β-D-galp-(1->4)-β-D-GLCPGenerator
b-D-LactoseGenerator
Β-D-lactoseGenerator
b-LactoseGenerator
Β-lactoseGenerator
beta-D-Galactopyranosyl-(1->4)-beta-D-glucopyranoseHMDB
Anhydrous lactoseMeSH
Lactose, anhydrousMeSH
4-O-β-D-galactopyranosyl-β-D-glucopyranoseGenerator
b-D-Galp-(1->4)-b-D-glcpGenerator
beta-D-Galp-(1->4)-beta-D-glcpChEBI
beta-Lactosemanual
β-D-galactopyranosyl-(1->4)-β-D-glucoseGenerator
β-D-galp-(1->4)-β-D-glcpGenerator
β-D-lactoseGenerator
β-lactoseGenerator
Predicted Properties
PropertyValueSource
Water Solubility586 g/LALOGPS
logP-3ALOGPS
logP-4.7ChemAxon
logS0.23ALOGPS
pKa (Strongest Acidic)11.25ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area189.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity68.34 m³·mol⁻¹ChemAxon
Polarizability30.99 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H22O11
IUPAC name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol
InChI IdentifierInChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1
InChI KeyGUBGYTABKSRVRQ-DCSYEGIMSA-N
Isomeric SMILESOC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
Average Molecular Weight342.2965
Monoisotopic Molecular Weight342.116211546
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
  • O-glycosyl compound
  • Disaccharide
  • Oxane
  • Secondary alcohol
  • Hemiacetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Acetal
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
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
GC-MSbeta-Lactose, 1 MEOX; 8 TMS, GC-MS Spectrumsplash10-0gb9-1983000000-e184694c56f5ca3eaf44Spectrum
GC-MSbeta-Lactose, 1 MEOX; 8 TMS, GC-MS Spectrumsplash10-0uxr-1983000000-6d13b583508b156699cbSpectrum
Predicted GC-MSbeta-Lactose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03e9-4897000000-332d470623cd7f1e1cedSpectrum
Predicted GC-MSbeta-Lactose, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014i-2421129000-d695c36163c25ae6aca5Spectrum
Predicted GC-MSbeta-Lactose, TBDMS_3_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSbeta-Lactose, TBDMS_3_16, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSbeta-Lactose, TBDMS_4_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSbeta-Lactose, TBDMS_4_10, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSbeta-Lactose, TBDMS_4_11, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSbeta-Lactose, TBDMS_4_12, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSbeta-Lactose, TBDMS_4_20, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSbeta-Lactose, TBDMS_4_32, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSbeta-Lactose, TBDMS_4_33, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSbeta-Lactose, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSbeta-Lactose, "beta-Lactose,3TBDMS,#3" TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-000i-9100000000-9a953ebc91e4edf920ac2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-01p2-9000000000-002a29d6bc3af2fccf2d2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-9000000000-63c1a668c28c4930fd732021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0ik9-3900000000-9def22a0ab461bd506b22021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-000l-9200000000-fe0dac6fd4a7027a64232021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-03dj-4900000000-1eaaabd36b613c13f2652021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-03ds-4900000000-fa686c9f431f66c938882021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-03dr-9100000000-02b8f071c2822c0aa2292021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-0fe0-9500000000-452cd26fddfe9b72a3842021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03gl-0907000000-a1de7813fbe8b5258c102017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03e9-0900000000-79cc5059a3f338e8c1dd2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-3900000000-851d0bc84d91b6e095792017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002f-0749000000-af1d18f2bc3ab8e028832017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0200-2902000000-67218697344afb9e70fa2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01td-4900000000-40aa2d8125769803cfbb2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0109000000-9d0f9a68a67bafd734ab2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01rw-3898000000-7f495a1bcfdbed6466c42021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ti-9210000000-b8a83657f0266d372bee2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000x-1069000000-9cd867711bca0eecf9352021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9365000000-65403961bfb5e35eaa0d2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000l-9200000000-0de9785c1c5df1430dd22021-09-24View Spectrum
NMRNot Available
ChemSpider ID5904
ChEMBL IDCHEMBL417016
KEGG Compound IDC01970
Pubchem Compound ID6134
Pubchem Substance IDNot Available
ChEBI ID36218
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41627
CRC / DFC (Dictionary of Food Compounds) IDBTV09-V:BMZ73-H
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDLAT
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDLactose
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
Enzymes
NameGene NameUniProt ID
Lactase-phlorizin hydrolaseLCTP09848
Beta-galactosidaseGLB1P16278
Alpha-lactalbuminLALBAP00709
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Saxholt, E., et al. 'Danish food composition databank, revision 7.' Department of Nutrition, National Food Institute, Technical University of Denmark (2008).