기본 정보
- CAS
921-62-0- 표준 SMILES
O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O- InChIKey
BIRSGZKFKXLSJQ-SQOUGZDYSA-N- 분자식
- C6H13O10P
- 평균 분자량
- 276.14 g/mol
- 단동위원소 질량
- 276.0246336
개요
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.
이름 및 식별자
- 우선 이름
- 6-Phosphogluconic Acid
- IUPAC
- (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoic acid
- 현지명
- 6-포스포글루콘산바륨염
- 영어명
- 6-Phosphogluconic acid barium salt
- 분자식
- C6H13O10P
- 분자량
- 276.14
이름 및 동의어
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
이름 더 보기
6-포스포글루콘산바륨염6-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
데이터베이스 식별자
- CAS
921-62-0- PubChem CID
- 91493
- DTXSID
물성
구조 계산 물성
- XLogP
- -4.5
- 극성 표면적
- 185 Ų
- 수소 결합 공여자 수
- 7
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 17
- 형식 전하
- 0
- 복잡도
- 299
실험 및 물리화학적 성질
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]-
물리화학적 성질
- 끓는 점
- 774.8 · 774.8±70.0 °C(Predicted)
- 밀도
- 1.983 · 1.983±0.06 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 1.84 · 1.84±0.10(Predicted)
- 색상
- 하얀색
- 생물학적 소스
- synthetic (organic)
- BRN
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
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.
유해성 정보
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%)
안전 데이터
- wgk
- 3
- ridadr
- UN 1564 6.1/PG 3
- risk_code
- 20/22
- hazard_code
- Xn
- safety_code
- 28
- 포장분류
- III
- 위험 등급
- 8
- 기존화학 물질
- KE-17671
- F 고인화성물질
- 3-10-21
- Hazard Classifications
- Acute Tox. 4 InhalationAcute Tox. 4 Oral
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
약리 정보
Tissue LocationsAdipose Tissue
Cellular LocationsEndoplasmic reticulum
Metabolite PathwaysGlucose-6-phosphate dehydrogenase deficiency
응용 분야
용도6-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.
일반 설명suitable for glucose-6-phosphate dehydrogenase tests
공급사45 곳
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