Bovine Metabolome Database: Showing metabocard for Isopropyl beta-D-1-thiogalactopyranoside (BMDB0109734)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-05-06 19:44:30 UTC

Update Date

2020-05-07 14:45:26 UTC

BMDB ID

BMDB0109734

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Isopropyl beta-D-1-thiogalactopyranoside

Description

Not Available

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
IPTG	ChEBI
Isopropyl beta-D-1-thiogalactopyranoside	ChEBI
Isopropyl beta-D-thiogalactoside	ChEBI
Isopropyl thiogalactoside	ChEBI
Isopropyl-beta-D-thiogalactopyranoside	ChEBI
Isopropyl-beta-D-thiogalactoside	ChEBI
Isopropyl b-D-1-thiogalactopyranoside	Generator
Isopropyl β-D-1-thiogalactopyranoside	Generator
Isopropyl b-D-thiogalactoside	Generator
Isopropyl β-D-thiogalactoside	Generator
Isopropyl-b-D-thiogalactopyranoside	Generator
Isopropyl-β-D-thiogalactopyranoside	Generator
Isopropyl-b-D-thiogalactoside	Generator
Isopropyl-β-D-thiogalactoside	Generator
Isopropyl b-D-thiogalactopyranoside	Generator
Isopropyl β-D-thiogalactopyranoside	Generator
Thiogalactoside, isopropyl	MeSH
1-Thio-beta-D-galactopyranoside, isopropyl	MeSH
Isopropyl 1 thio beta D galactopyranoside	MeSH
Isopropyl 1-thio-beta-D-galactopyranoside	MeSH

Chemical Formula

C₉H₁₈O₅S

Average Molecular Weight

238.301

Monoisotopic Molecular Weight

238.087494376

IUPAC Name

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(propan-2-ylsulfanyl)oxane-3,4,5-triol

Traditional Name

IPTG

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1

InChI Key

BPHPUYQFMNQIOC-NXRLNHOXSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as thioglycosides. These are glycoside in which a sugar group is bonded through one carbon to another group via a S-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Thioglycosides

Alternative Parents

Substituents

S-glycosyl compound
Oxane
Monosaccharide
Monothioacetal
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Sulfenyl compound
Polyol
Hydrocarbon derivative
Primary alcohol
Organosulfur compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

S-glycosyl compound (CHEBI:61448 )

Ontology

Status

Detected but not Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

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	-1.1	ALOGPS
logP	-1	ChemAxon
logS	-0.27	ALOGPS
pKa (Strongest Acidic)	12.48	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	90.15 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	56.06 m³·mol⁻¹	ChemAxon
Polarizability	23.79 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - GC-MS (4 TMS)	splash10-014i-1951000000-f57f9ec1838cc25f9520	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-05i0-9420000000-a54b7edfd2de42ac07f5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9780000000-e841a3daa54f24f8545e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004j-1910000000-adf0cd573283050b0fc8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004l-9000000000-fed68e0bbcb16a2c9c6a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9100000000-2e796cdc1b53bc934fa0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-9100000000-415c58c498ad9ff889ac	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ec-9700000000-978cc2e6e19a878aea42	View in MoNA

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Mammary Gland

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Mammary Gland	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 31873721	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

Not Available

DrugBank ID

DB01862

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

656894

PDB ID

Not Available

ChEBI ID

61448

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Isopropyl beta-D-1-thiogalactopyranoside (BMDB0109734)

Structure for BMDB0109734 (Isopropyl beta-D-1-thiogalactopyranoside)