(3alpha,5beta,7alpha,12alpha)-23-Carboxy-7,12-dihydroxy-24-norcholan-3-yl beta-D-glucopyranosiduronic acid
기본 정보
- CAS
76060-22-5- 표준 SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C- InChIKey
RBLDVEUUCHVWMW-SXYQVCRBSA-N- 분자식
- C30H48O11
- 평균 분자량
- 584.7 g/mol
- 단동위원소 질량
- 584.31966234
개요
Cholic acid glucuronide is a steroid glucosiduronic acid.
이름 및 식별자
- 우선 이름
- (3alpha,5beta,7alpha,12alpha)-23-Carboxy-7,12-dihydroxy-24-norcholan-3-yl beta-D-glucopyranosiduronic acid
- IUPAC
- (2S,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-4-carboxybutan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
- 영어명
- (3a,5b,7a,12a)-23-carboxy-7,12-dihydroxy-24-norcholan-3-yl b-D-glucopyranosiduronic acid
- 분자식
- C30H48O11
- 분자량
- 584.7
이름 및 동의어
Cholic acid glucuronideCholate glucuronide76060-22-5EBS4S6OAM3DTXSID6011243087,12-dihydroxy-3-O-(beta-D-glucopyranosyluronate)-5 beta-cholan-24-oatebeta-D-Glucopyranosiduronic acid, (3alpha,5beta,7alpha,12alpha)-23-carboxy-7,12-dihydroxy-24-norcholan-3-yl3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid 3-D-glucuronideRefChem:905948DTXCID001555838(3alpha,5beta,7alpha,12alpha)-23-Carboxy-7,12-dihydroxy-24-norcholan-3-yl beta-D-glucopyranosiduronic acidUNII-EBS4S6OAM3
이름 더 보기
(3a,5b,7a,12a)-23-carboxy-7,12-dihydroxy-24-norcholan-3-yl b-D-glucopyranosiduronic acidβ-D-Glucopyranosiduronic acid, (3α,5β,7α,12α)-23-carboxy-7,12-dihydroxy-24-norcholan-3-yl
Cholic acid 3-o-glucuronide(2S,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-4-carboxybutan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid7,12-Dihydroxy-3-O-(beta-D-glucopyranosyluronate)-5beta-cholan-24-oateST 24:1;O5;GlcASCHEMBL1656548CHEBI:137056LMST05010044NS00116736
데이터베이스 식별자
- CAS
76060-22-5- PubChem CID
- 21252309
- DTXSID
DTXSID601124308- ChEBI
CHEBI:137056- UNII
- EBS4S6OAM3
- Nikkaji
- J633.650G
물성
구조 계산 물성
- XLogP
- 2.2
- 극성 표면적
- 194 Ų
- 수소 결합 공여자 수
- 7
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 41
- 형식 전하
- 0
- 복잡도
- 991
실험 및 물리화학적 성질
LipidsLipids -> Sterol Lipids [ST] -> Steroid conjugates [ST05] -> Glucuronides [ST0501]
Physical DescriptionSolid
물리화학적 성질
- 녹는점
- 141 °C · 141 °C (decomp)
- 끓는 점
- 794.5 · 794.5±60.0 °C(Predicted)
- 밀도
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 2.82 · 2.82±0.70(Predicted)
화학 및 산업
약리 정보
Metabolism/MetabolitesCholic acid glucuronide is a known human metabolite of Cholic acid.
Tissue LocationsKidney
Cellular LocationsCytoplasm
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