Grundinformationen
- CAS
921-62-0- Standard-SMILES
O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O- InChIKey
BIRSGZKFKXLSJQ-SQOUGZDYSA-N- Summenformel
- C6H13O10P
- Durchschnittliche Molmasse
- 276,14 g/mol
- Monoisotopische Masse
- 276,0246336
Überblick
6-phospho-D-gluconic acid is a gluconic acid phosphate having the phosphate group at the 6-position. It is an intermediate in the pentose phosphate pathway. It has a role as a fundamental metabolite. It is a conjugate acid of a 6-phospho-D-gluconate and a 6-phosphonatooxy-D-gluconate.
Namen und Bezeichner
- Bevorzugter Name
- 6-Phosphogluconic Acid
- IUPAC
- (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoic acid
- Lokaler Name
- D-Gluconsure-6-(dihydrogenphosphat)
- Englischer Name
- 6-Phosphogluconic acid barium salt
- Summenformel
- C6H13O10P
- Molmasse
- 276.14
Namen und Synonyme
6-phosphogluconic acid921-62-06-phospho-D-gluconic acid(2R,3S,4R,5R)-2,3,4,5-Tetrahydroxy-6-(phosphonooxy)hexanoic acidW31WK7B8U0CHEBI:48928(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoic acidDTXSID00872623RefChem:544300GlyTouCan:G79555YYDTXCID70820272G79555YY
Weitere Namen anzeigen
6-pg-baEinecs 213-069-9Gluconate 6-phosphateD-Gluconic acid-6-phosphateD-Gluconic acid 6-phosphoric acid6-Phosphogluconate BariuM Salt 6-PHOSPHOGLUCONIC ACID BARIUM GRADE
6-Phosphogluconate6-phospho-D-gluconate6-O-phosphono-D-gluconic acidGluconic acid-6-phosphateD-Gluconic acid 6-(dihydrogen phosphate)CHEMBL12305131pgp6PG
Datenbank-Bezeichner
- CAS
921-62-0- PubChem CID
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -4,5
- Polarare Oberfläche (TPSA)
- 185 Ų
- H-Brücken-Donoren
- 7
- H-Brücken-Akzeptoren
- 10
- Frei drehbare Bindungen
- 7
- Schwere Atome
- 17
- Formalladung
- 0
- Komplexität
- 299
Experimentelle und physikochemische Eigenschaften
Chemical ClassesBiological Agents -> Monosaccharides and Derivatives
DrugsPharmaceuticals -> Listed in ZINC15
Physical Description
Barium salt hydrate: White powder; [Sigma-Aldrich MSDS]
Solid
Collision Cross Section
159 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine]
143.6 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
167.16 Ų [M+Na]+ [CCS Type: DT; Method: stepped-field]
157.3 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
145.2 Ų [M-H]-
Physikochemische Eigenschaften
- Siedepunkt
- 774.8 · 774.8±70.0 °C(Predicted)
- Dichte
- 1.983 · 1.983±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- Aggregatzustand
- powder
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P301+P317, P304+P340, P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazards SummaryBarium salt hydrate: May cause irritation; Harmful by ingestion and inhalation; [Sigma-Aldrich MSDS] See Gluconic acid. See Calcium gluconate.
Hazard Classes and CategoriesAcute Tox. 4 (97.5%)
Sicherheitsdaten
- F
- 3-10-21
- wgk
- 3
- ridadr
- UN 1564 6.1/PG 3
- risk_code
- 20/22
- hazard_code
- Xn
- safety_code
- 28
- hazard_class
- 8
- packing_group
- III
- Speicherklasse
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- Acute Tox. 4 InhalationAcute Tox. 4 Oral
Chemie und Industrie
Pharmakologische Informationen
Tissue LocationsAdipose Tissue
Cellular LocationsEndoplasmic reticulum
Metabolite PathwaysGlucose-6-phosphate dehydrogenase deficiency
Anwendungen
Verwenden6-Phosphogluconic acid has been used in a study to assess the biochemistry of Coxiella burnetti. It has also been used in a study to investigate the enzymatic transfer of hydrogen.
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