기본 정보
- CAS
640-79-9- 표준 SMILES
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
GHCZAUBVMUEKKP-GYPHWSFCSA-N- 분자식
- C26H43NO5
- 평균 분자량
- 449.6 g/mol
- 단동위원소 질량
- 449.31412347
개요
Glycochenodeoxycholic acid is a bile acid glycine conjugate having 3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl as the bile acid component. It has a role as a human metabolite. It is functionally related to a chenodeoxycholic acid. It is a conjugate acid of a glycochenodeoxycholate.
이름 및 식별자
- 우선 이름
- Glycochenodeoxycholic Acid
- IUPAC
- 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
- 현지명
- 글리코케노데옥시콜산
- 영어명
- Glycochenodeoxycholic Acid
- 분자식
- C26H43NO5
- 분자량
- 449.62
이름 및 동의어
GLYCOCHENODEOXYCHOLIC ACID640-79-9GlycochenodeoxycholateChenodeoxycholylglycineGCDCAChenodeoxyglycocholateChenodeoxyglycocholic acid451ZNJ667YDTXSID301020165CHEBI:362742-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acidN-(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)-glycine
이름 더 보기
글리코케노데옥시콜산GCDCGlycinodeoxycholic acidglycochenodeoxycholic aciGlycine chenodeoxycholateGlycoanthropodeoxycholic acidGlycochenodeoxycholic-d4 Acid
Glycine, N-((3alpha,5beta,7alpha)-3,7-dihydroxy-24-oxocholan-24-yl)-CHEBI:36252Chenodeoxycholate, GlycineAcid, Glycochenodeoxycholic2-(((4R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-17-yl)pentanoyl)amino)acetic acid2-((4R)-4-((1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo(8.7.0.0^(2,7).0^(11,15))heptadecan-14-yl)pentanamido)acetic acid2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]acetic acidRefChem:143903
물성
구조 계산 물성
- XLogP
- 4.3
- 극성 표면적
- 107 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 32
- 형식 전하
- 0
- 복잡도
- 727
실험 및 물리화학적 성질
Chemical ClassesBile Acids -> Quant Bile Acids
DrugsPharmaceuticals -> Listed in ZINC15
LipidsLipids -> Sterol Lipids [ST] -> Steroid conjugates [ST05] -> Glycine conjugates [ST0503]
LogP2.12
Solubility0.00315 mg/mL
Physical DescriptionSolid
Collision Cross Section
203.3 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: Bile Acids]
218.8 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
200.7 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
198.85 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
물리화학적 성질
- 끓는 점
- 655.6 · 655.6±40.0 °C(Predicted)
- 밀도
- 1.162 · 1.162±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C · Store at -20°C
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- WGK 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Purifying or cleansing agents, usually salts of long-chain aliphatic bases or acids, that exert cleansing (oil-dissolving) and antimicrobial effects through a surface action that depends on possessing both hydrophilic and hydrophobic properties.
Tissue LocationsPlacenta
Cellular LocationsExtracellular
Metabolite Pathways27-Hydroxylase Deficiency
공급사100 곳
湖南韵邦生物科技股份有限公司0731-88532326 13319508186 · [email protected]
南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
盐城通铭生物科技有限公司15195160625 · [email protected]
上海纯优生物科技有限公司15921393123 18302135232 · [email protected]
成都彼样生物科技有限公司18108052721 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
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