7-케토데옥시콜산

7-Ketodeoxycholic acid

HCID 188292CAS 911-40-0

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]3C[C@H](O)[C@]12C
InChIKey: RHCPKKNRWFXMAT-RRWYKFPJSA-N
분자식: C24H38O5
평균 분자량: 406.6 g/mol
단동위원소 질량: 406.27192432

개요

3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid is an oxo-5beta-cholanic acid and a 7-oxo steroid. It is a conjugate acid of a 3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanate.

이름 및 식별자

우선 이름: 7-Ketodeoxycholic acid
IUPAC: (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-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
현지명: 7-케토데옥시콜산
영어명: 7-Ketodeoxycholic acid
분자식: C24H38O5
분자량: 406.56

이름 및 동의어

911-40-07-Ketodeoxycholic acid7-Oxodeoxycholic acid14DEP88BGS3alpha,12alpha-Dihydroxy-7-oxo-5beta-cholan-24-oic AcidDTXSID1013142173alpha,12alpha-Diol-7-one-5beta-cholanoic acid(3alpha,5beta,12alpha)-3,12-Dihydroxy-7-oxocholan-24-oic acidRefChem:914355DTXCID101744028(3 alpha,5 beta,12 alpha)-3,12-dihydroxy-7-oxocholan-24-oic acid7-keto-Deoxycholic acid

이름 더 보기

7-케토데옥시콜산7-DEHYDROCHOLIC ACID5β-CHOLANIC acid-3α, 12α-DIOL-7-ONE7-Ketodeoxycholic acidaDeoxycholic Acid 7-Oxo ImpurityUrsodeoxycholic Acid Impurity 115β-Cholanic Acid-3α,12α-diol-7-one7-Keto-3α,12-α-dihydroxycholanic Acid

3a,12a-dihydroxy-7-oxo-5b-cholan-24-oic acid7-oxodeoxycholateMFCD00271373(4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-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 acid7-Keto-DCA(R)-4-((3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-Dihydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid3,12-Dihydroxy-7-oxocholan-24-oic acid7-Keto-3alpha,12-alpha-dihydroxycholanic acid

데이터베이스 식별자

CAS: 911-40-0
PubChem CID: 188292
DTXSID: DTXSID101314217
ChEMBL: CHEMBL3392000
ChEBI: CHEBI:16390
UNII: 14DEP88BGS
Nikkaji: J324.812G

물성

구조 계산 물성

XLogP: 3.3
극성 표면적: 94.8 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 5
회전 가능 결합 수: 4
무거운 원자 수: 29
형식 전하: 0
복잡도: 676

실험 및 물리화학적 성질

Chemical ClassesBile Acids -> Canonical Bile Acids

LipidsLipids -> Sterol Lipids [ST] -> Bile acids and derivatives [ST04] -> C24 bile acids, alcohols, and derivatives [ST0401]

Physical DescriptionSolid

Collision Cross Section · 2건

197.7 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: Bile Acids]

205.6 Å² [M+K-H+HCOO]- [CCS Type: DT; Method: single field calibrated]

물리화학적 성질

녹는점: 54 · 54-60°C
끓는 점: 583 · 583.0±50.0 °C(Predicted)
밀도: 1.18 · 1.180±0.06 g/cm3(Predicted)
저장 조건: -20 °C · -20°C Freezer
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 4.76 · 4.76±0.10(Predicted)
물리적 상태: 고체
색상: 황백색에서 노란색까지
InChIKey: RHCPKKNRWFXMAT-RRWYKFPJSA-N
SMILES: O[C@@H]1[C@]2([C@H]([C@H]3[C@@H]([C@@]4([C@@H](C[C@@H](CC4)O)CC3=O)C)C1)CC[C@@H]2[C@@H](CCC(=O)O)C)C

화학적 성질

Greenish Yellow Solid

안전 및 규제

안전 데이터

wgk: WGK 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

Tissue LocationsGall Bladder

Cellular LocationsExtracellular

응용 분야

용도7-Keto-3α,12-α-dihydroxycholanic Acid (cas# 911-40-0) is a compound useful in organic synthesis.

상·하류 제품 정보

하류 제품

3alpha,7alpha-dihydroxy-12-oxo-5beta-cholan-24-oic acid

공급사50 곳

南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]

成都乐美天医药科技有限公司17308096051 17308096051 · [email protected]

艾吉析科技（上海）有限公司17717235263 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]

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