Di Beta
Basic information
- CAS
23526-02-5- Standard SMILES
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H](C(=O)O)[C@H](O)[C@H](OP(=O)(O)O)[C@H](O)C(=O)O)O[C@@H]2CO)[C@@H](O)[C@H]1O- InChIKey
OTLLEIBWKHEHGU-TUNUFRSWSA-N- Molecular formula
- C22H32N5O19P
- Average molar mass
- 701.5 g/mol
- Monoisotopic mass
- 701.14291081
Overview
RN given refers to parent cpd
Names & identifiers
- Preferred name
- Di Beta
- IUPAC
- (2R,3S,4S,5S)-2-[(2R,3R,4R,5S,6R)-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-4-phosphonooxyhexanedioic acid
- English name
- 2-[5-[[5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy]-3,4-di hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-4-phosphonooxy-he xanedioic acid
- Molecular formula
- C22H32N5O19P
- Molecular weight
- 701.49
Names & synonyms
ThuringiensinThuringiensin AThurintoxJBU770V87C23526-02-5Bacillus thuringiensis B toxinBacillus thuringiensis exotoxinbeta-Exotoxin (bacillus thuringiensis)NSC-1971772-[(2R,3R,4R,5S,6R)-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-4-phosphonooxyhexanedioic acidDTXSID4035706Di Beta
Show more names
β-ExotoxinD-Allaric acid, O-5'-deoxyadenosin-5'-yl-(5'→4)-O-α-D-glucopyranosyl-(1→2)-, 4-(dihydrogen phosphate)2-[5-[[5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy]-3,4-di hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-4-phosphonooxy-he xanedioic acid
2-((2R,3R,4R,5S,6R)-5-(((2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl)methoxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,5-dihydroxy-4-phosphonooxyhexanedioic acidRefChem:585926DTXCID2015706beta-exotoxin, Bacillus thuringiensis(2R,3S,4S,5S)-2-[(2R,3R,4R,5S,6R)-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-4-phosphonooxyhexanedioic acidTuringin-1Turingin-1 [Russian]UNII-JBU770V87C
Properties
Computed structural properties
- XLogP
- -7
- Topological polar surface area
- 390 Ų
- Hydrogen bond donors
- 12
- Hydrogen bond acceptors
- 23
- Rotatable bonds
- 14
- Heavy atoms
- 47
- Formal charge
- 0
- Complexity
- 1,140
Experimental & physicochemical properties
Chemical ClassesBiological Agents -> Bacterial Toxins
Physicochemical properties
- Boiling point
- 1263.8 · 1263.8±75.0 °C(Predicted)
- Density
- 2.27 · 2.27±0.1 g/cm3(Predicted)
- pka
- 1.69 · 1.69±0.10(Predicted)
- FDA UNII
- 770 V87C · JBU770V87C
- EPA Substance Registry System
- Thuringiensin (23526-02-5)
- Toxicity
- 1 pph · sln-dmg-orl 1 pph HEREAY 85,113,77
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Hazards SummaryCauses stiffness, change in cardiac rate, and respiratory stimulation in inhalation lethal-concentration studies of rats; [RTECS]
Toxicology
Acute Toxicity LinkChemical: BACILLUS THURINGIENSIS
Toxicity DataLC50 (rat) = 300 mg/m3
Safety data
- Toxicity
- sln-dmg-orl 1 pph HEREAY 85,113,77
Chemistry & industry
Uses & manufacturing
Uses
Bacillus thuringiensis strains of bacteria produce delta-endotoxins that are used to control various types of insects; Some isolates also produce thuringiensin, a beta-exotoxin that has to be removed from insecticide production batches; [Reference #1]
Use ClassificationINSECTICIDES
Applications
Descriptionβ-Exotoxin, the other toxin produced by B. thuringiensis, is being emphasized as an insecticide. β-Exotoxin is a nucleotide produced during the vegetative stage of bacterial growth. It is composed of adenine, ribose, glucose, and allaric acid with a phosphate group. β-Exotoxin is heat stable and is produced by subspecies thuringiensis, kenyae, morrisoni, tolworthi, and darmstadiensis. These subspecies produce different quantities of exotoxin, depending on the culture medium. Also, indications are that some subspecies produce more than one exotoxin. Commercial production of β-exotoxin is carried out under patent US 3758383.
Uses2-[5-[[5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy]-3,4-di hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-4-phosphonooxy-he xanedioic acid is a thermostable metabolite produced by some strains of Bacillus thuringiensis. 2-[5-[[5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy]-3,4-di hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-4-phosphonooxy-he xanedioic acid can be used to screen and quantify indigenous thuringiensin-producing Bacillus thuringiensis isolates. β-Exotoxin can cause damage to the host by destroying cells or disrupting normal cellular metabolism.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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