7-Ketolithocholic acid

HCID 444262CAS 4651-67-6

기본 정보

표준 SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey
DXOCDBGWDZAYRQ-AURDAFMXSA-N
분자식
C24H38O4
평균 분자량
390.6 g/mol
단동위원소 질량
390.27700969

이름 및 식별자

우선 이름
7-Ketolithocholic acid
IUPAC
(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
영어명
3alpha-Hydroxy-7-oxo-5beta-cholanic Acid
분자식
C24H38O4
분자량
390.56

이름 및 동의어

4651-67-67-Ketolithocholic acidNutriacholic acid3alpha-Hydroxy-7-oxo-5beta-cholanic acid7-Oxolithocholic acid3alpha-Hydroxy-7-oxo-5beta-cholan-24-oic AcidDTXSID501032263Y1357H1A28CHEBI:82679(3alpha,5beta)-3-Hydroxy-7-oxocholan-24-oic acidNSC-2261187-oxo-3alpha-hydroxycholan-24-oic acid
이름 더 보기
3α-Hydroxy-7-oxo-5β-cholan-24-oic acid7-KLA3α-Hydroxy-7-ketocholanic acidChenodeoxycholic acid EP Impurity F3ALPHA-HYDROXY-7-KETO-5BETA-CHOLANIC ACID3-alpha-hydroxy-7-oxo-5-beta-cholan-24-oic acid
Cholan-24-oic acid, 3-hydroxy-7-oxo-, (3alpha,5beta)-3 alpha-ol-7-one-5 beta-cholanoic acidRefChem:546622(3 alpha,5 beta)-3-hydroxy-7-oxocholan-24-oic acidDTXCID801517272225-083-23.alpha.-Hydroxy-7-oxo-5.beta.-cholanic acid3a-Hydroxy-7-oxo-5b-cholanic acid

데이터베이스 식별자

CAS
4651-67-6
PubChem CID
444262
DTXSID
DTXSID501032263
ChEMBL
CHEMBL1254169
ChEBI
CHEBI:82679
UNII
Y1357H1A28
EC Number
225-083-2
Nikkaji
J297.868G

물성

구조 계산 물성

XLogP
4.6
극성 표면적
74.6 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
4
회전 가능 결합 수
4
무거운 원자 수
28

실험 및 물리화학적 성질

Collision Cross Section · 1건

200.3 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: Bile Acids];201.3 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: Bile Acids];201.2 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: Bile Acids];199.0 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: Bile Acids];189.0 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: Bile Acids]

물리화학적 성질

녹는점
205 °C · 205°C
끓는 점
545.9 · 545.9±25.0 °C(Predicted)
밀도
1.124 · 1.124±0.06 g/cm3(Predicted)
저장 조건
Sealed in dry,Room Temperature
용해도
디옥산(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa)
4.76 · 4.76±0.10(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 27.3% (3 of 11) of reports.

Warning

H302 (18.2%): Harmful if swallowed [Warning Acute toxicity, oral];H315 (54.5%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (54.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 11 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 3 of 11 reports by companies.;There are 4 notifications provided by 8 of 11 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Regulatory InformationStatus: Active Update: 10-10-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/5428;Status: Active Update: 28-11-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21228
Hazard Classes and CategoriesAcute Tox. 4 (18.2%);Skin Irrit. 2 (54.5%);Eye Irrit. 2 (54.5%)

규제 정보

Regulatory InformationStatus: Active Update: 10-10-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/5428;Status: Active Update: 28-11-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21228

안전 데이터

wgk
WGK 3
safety_code
22-24/25
스토리지 클래스
11 - Combustible Solids

화학 및 산업

약리 정보

MeSH Pharmacological ClassificationGastrointestinal agents that stimulate the flow of bile into the duodenum (cholagogues) or stimulate the production of bile by the liver (choleretic).
응용 분야 · 2건

용도Nutriacholic Acid (Ursodeoxycholic Acid EP Impurity F) is derivative of Lithocholic Acid (L469180), a cholic acid derivative as TGR5 modulator.

용도3alpha-Hydroxy-7-oxo-5beta-cholanic Acid is an intermediate in organic synthesis and pharmaceutical research and development. It can be used to synthesize the choleretic drug Obeticholic acid. Obeticholic acid can inhibit cholic acid synthesis. It is commonly used to treat primary biliary cirrhosis and nonalcoholic fatty liver disease.

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Ark Pharm, Inc.847-367-3680 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
大连美仑生物技术有限公司0411-62910999 13889544652 · [email protected]
추가 설명 · 1건

정의ChEBI: 7-oxolithocholic acid is a bile acid that is lithocholic acid carrying an additional oxo substituent at position 7. It has a role as a human metabolite. It is a bile acid, a monohydroxy-5beta-cholanic acid, an oxo-5beta-cholanic acid and a 3alpha-hydroxy steroid. It is functionally related to a lithocholic acid. It is a conjugate acid of a 7-oxolithocholate.

관련 반응

8건

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