Taurolithocholic Acid

HCID 439763CAS 516-90-5
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기본 정보

표준 SMILES
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey
QBYUNVOYXHFVKC-GBURMNQMSA-N
분자식
C26H45NO5S
평균 분자량
483.7 g/mol
단동위원소 질량
483.30184454

개요

Taurolithocholic acid is the bile acid taurine conjugate of lithocholic acid. It has a role as a human metabolite. It is a bile acid taurine conjugate and a monocarboxylic acid amide. It is functionally related to a lithocholic acid. It is a conjugate acid of a taurolithocholate.

이름 및 식별자

우선 이름
Taurolithocholic Acid
IUPAC
2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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]ethanesulfonic acid
영어명
2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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]ethanesulfonic acid
분자식
C26H45NO5S
분자량
483.7

이름 및 동의어

TAUROLITHOCHOLIC ACID516-90-5LithocholyltaurineDTXSID209659252-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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]ethanesulfonic acidCHEBI:36259N-(3alpha-hydroxy-5beta-cholan-24-oyl)-taurineAcid, TaurolithocholicLithocholate, TaurineEthanesulfonic acid, 2-(((3alpha,5beta)-3-hydroxy-24-oxocholan-24-yl)amino)-2-(((4R)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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)ethanesulfonic acidRefChem:389301
이름 더 보기
Apigenine Impurity 6Cholic acid Impurity 72Taurolithocholic Acid D8Taurodeoxycholic Acid Impurity 3Taurolithocholic Acid MaxSpec? StandardN-(3α-Hydroxy-24-oxo-5β-cholan-24-yl)taurine5β-CHOLANIC ACID-3α-OL N-(2-SULPHOETHYL)-AMIDE
DTXCID601393579TaurolithocholateTLCAtaurolithocholic acid-3-sulphate2-((R)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acidCHEMBL408701Lithocholic acid taurine conjugateTAUROLITHOCHOLIC ACID(TLCA)

데이터베이스 식별자

CAS
516-90-5
PubChem CID
439763
DTXSID
DTXSID20965925
ChEMBL
CHEMBL408701
ChEBI
CHEBI:36259
Nikkaji
J337.752K

물성

구조 계산 물성

XLogP
4.9
극성 표면적
112 Ų
수소 결합 공여자 수
3
수소 결합 수용자 수
5
회전 가능 결합 수
7
무거운 원자 수
33

실험 및 물리화학적 성질

Chemical ClassesBile Acids -> Quant Bile Acids
LipidsLipids -> Sterol Lipids [ST] -> Steroid conjugates [ST05] -> Taurine conjugates [ST0504]
Melting Point212 - 213 °C
Physical DescriptionSolid
Collision Cross Section · 5건

212.4 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: Bile Acids]

204.62 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

213.1 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

206.4 Ų [M-H]- [CCS Type: DT; Method: single field calibrated]

206.5 Ų [M-H]-

물리화학적 성질

녹는점
212 · 212-213 °C
밀도
1.0476 · 1.0476 (rough estimate)
굴절률
1.565 · 1.5650 (estimate)
저장 조건
-20 °C · -20°C
물리적 상태
powder
산도 계수 (pKa)
1.42 · 1.42±0.50(Predicted)

안전 및 규제

안전 데이터

신호 어
Danger

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 2건

Gastrointestinal agents that stimulate the flow of bile into the duodenum (cholagogues) or stimulate the production of bile by the liver (choleretic).

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 LocationsGall Bladder
Cellular LocationsExtracellular
Metabolite Pathways27-Hydroxylase Deficiency

공급사26 곳

陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
奥夫仑医药（四川）有限公司17336178085 · [email protected]
上海科骊科生物技术有限公司021-34975789 18721102763
上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]
廊坊市恒福源医药科技有限公司0316-2883537 19333636468 · [email protected]

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