Record Information
Version1.0
Creation date2011-09-21 00:13:07 UTC
Update date2019-11-26 03:21:02 UTC
Primary IDFDB022379
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3'-Ketolactose
Description3'-Ketolactose belongs to the class of organic compounds known as disaccharides. Disaccharides are compounds containing two carbohydrate moieties linked to each to each other through a glycosidic bond, no set of three or more glycosidically linked carbohydrate units. 3'-Ketolactose exists in all living organisms, ranging from bacteria to humans. 3'-Ketolactose has been detected, but not quantified in, several different foods, such as red rice (Oryza rufipogon), hedge mustards (Sisymbrium), ucuhubas (Virola surinamensis), docks (Rumex), and garlics (Allium sativum). This could make 3'-ketolactose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3'-Ketolactose.
CAS Number15990-62-2
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility498 g/LALOGPS
logP-2.5ALOGPS
logP-4.1ChemAxon
logS0.17ALOGPS
pKa (Strongest Acidic)10.97ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area186.37 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity67.57 m³·mol⁻¹ChemAxon
Polarizability30.87 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H20O11
IUPAC name(2R,3S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-one
InChI IdentifierInChI=1S/C12H20O11/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/h3-5,7-15,17-20H,1-2H2/t3-,4-,5+,7-,8-,9-,10-,11?,12+/m1/s1
InChI KeyHKKHTABTHSUDBP-ILXILVFVSA-N
Isomeric SMILESOC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)C(=O)[C@H]1O
Average Molecular Weight340.2806
Monoisotopic Molecular Weight340.100561482
Classification
Description Belongs to the class of organic compounds known as disaccharides. Disaccharides are compounds containing two carbohydrate moieties linked to each to each other through a glycosidic bond, no set of three or more glycosidically linked carbohydrate units.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentDisaccharides
Alternative Parents
Substituents
  • Disaccharide
  • Oxane
  • Hemiacetal
  • Ketone
  • Cyclic ketone
  • Secondary alcohol
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Primary alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3'-Ketolactose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fk9-7695000000-fb30a2f0b8c6a92af211Spectrum
Predicted GC-MS3'-Ketolactose, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-5216239000-ff64c1282d277018e324Spectrum
Predicted GC-MS3'-Ketolactose, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3'-Ketolactose, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3'-Ketolactose, TBDMS_3_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3'-Ketolactose, TBDMS_4_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3'-Ketolactose, TBDMS_4_12, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3'-Ketolactose, TBDMS_4_13, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3'-Ketolactose, TBDMS_4_14, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3'-Ketolactose, TBDMS_4_15, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3'-Ketolactose, TBDMS_4_46, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3'-Ketolactose, "3'-Ketolactose,3TBDMS,#3" TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03l3-0907000000-aac7c9d6393a59c638252017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03e9-0901000000-118b98641ccb216516972017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-3900000000-ac366a19f5b576ccd89b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0749000000-639b020b9ecab92547ec2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0200-2902000000-16568ad5afcd2468d9cd2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01tc-4900000000-b7c39a8dd19cc490db4e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0209000000-7b96336f00e2fe1025212021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01vp-2974000000-141e73664822d7f4c7562021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00bi-9320000000-11e667cba5546cfaf6772021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0149000000-ddf1da8d0266696c5b802021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0adr-9463000000-ef709af6dcaa7baf10072021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9100000000-c989148ac04fe207887e2021-09-22View Spectrum
NMRNot Available
ChemSpider ID389539
ChEMBL IDNot Available
KEGG Compound IDC05403
Pubchem Compound ID440659
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01030
CRC / DFC (Dictionary of Food Compounds) IDNot Available
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
Enzymes
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference