Bovine Metabolome Database: Showing metabocard for beta-Lactose (BMDB0062054)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-06-25 21:47:07 UTC

Update Date

2020-04-22 15:51:17 UTC

BMDB ID

BMDB0062054

Secondary Accession Numbers

BMDB62054

Metabolite Identification

Common Name

beta-Lactose

Description

beta-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. Based on a literature review a significant number of articles have been published on beta-Lactose.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-O-beta-D-Galactopyranosyl-beta-D-glucopyranose	ChEBI
beta-D-Galactopyranosyl-(1->4)-beta-D-glucose	ChEBI
beta-D-Galp-(1->4)-beta-D-GLCP	ChEBI
beta-D-Lactose	ChEBI
Galb1-4GLCB	ChEBI
Galbeta1-4glcbeta	ChEBI
LACTOSE	ChEBI
WURCS=2.0/2,2,1/[a2122h-1b_1-5][a2112h-1b_1-5]/1-2/a4-b1	ChEBI
4-O-b-D-Galactopyranosyl-b-D-glucopyranose	Generator
4-O-Β-D-galactopyranosyl-β-D-glucopyranose	Generator
b-D-Galactopyranosyl-(1->4)-b-D-glucose	Generator
Β-D-galactopyranosyl-(1->4)-β-D-glucose	Generator
b-D-Galp-(1->4)-b-D-GLCP	Generator
Β-D-galp-(1->4)-β-D-GLCP	Generator
b-D-Lactose	Generator
Β-D-lactose	Generator
b-Lactose	Generator
Β-lactose	Generator
beta-D-Galactopyranosyl-(1->4)-beta-D-glucopyranose	HMDB
Anhydrous lactose	MeSH
Lactose, anhydrous	MeSH

Chemical Formula

C₁₂H₂₂O₁₁

Average Molecular Weight

342.2965

Monoisotopic Molecular Weight

342.116211546

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

Traditional Name

β-D-lactose

CAS Registry Number

5965-66-2

SMILES

[H][C@@]1(O)O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=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 Key

GUBGYTABKSRVRQ-DCSYEGIMSA-N

Chemical Taxonomy

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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-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 Framework

Aliphatic heteromonocyclic compounds

External Descriptors

lactose (CHEBI:36218 )

Ontology

Status

Detected but not Quantified

Origin

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cytoplasm

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-3	ALOGPS
logP	-4.7	ChemAxon
logS	0.23	ALOGPS
pKa (Strongest Acidic)	11.25	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	189.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	68.34 m³·mol⁻¹	ChemAxon
Polarizability	30.99 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Milk

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Milk	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 20338431	details
Milk	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 25108860	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0041627

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021790

KNApSAcK ID

Not Available

Chemspider ID

5904

KEGG Compound ID

C01970

BioCyc ID

CPD-15971

BiGG ID

Not Available

Wikipedia Link

Lactose

METLIN ID

Not Available

PubChem Compound

6134

PDB ID

LAT

ChEBI ID

36218

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Klein MS, Almstetter MF, Schlamberger G, Nurnberger N, Dettmer K, Oefner PJ, Meyer HH, Wiedemann S, Gronwald W: Nuclear magnetic resonance and mass spectrometry-based milk metabolomics in dairy cows during early and late lactation. J Dairy Sci. 2010 Apr;93(4):1539-50. doi: 10.3168/jds.2009-2563. [PubMed:20338431 ]
Scano P, Murgia A, Pirisi FM, Caboni P: A gas chromatography-mass spectrometry-based metabolomic approach for the characterization of goat milk compared with cow milk. J Dairy Sci. 2014 Oct;97(10):6057-66. doi: 10.3168/jds.2014-8247. Epub 2014 Aug 6. [PubMed:25108860 ]

Showing metabocard for beta-Lactose (BMDB0062054)

Structure for BMDB0062054 (beta-Lactose)