디하이드로콜산

Dehydrolithocholic Acid

HCID 5283906CAS 1553-56-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KIQFUORWRVZTHT-OPTMKGCMSA-N
분자식: C24H38O3
평균 분자량: 374.6 g/mol
단동위원소 질량: 374.28209508

개요

3-oxo-5beta-cholanic acid is an oxo-5beta-cholanic acid. It is a conjugate acid of a 3-oxo-5beta-cholanate.

이름 및 식별자

우선 이름: Dehydrolithocholic Acid
IUPAC: (4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
현지명: 디하이드로콜산
영어명: 3-Oxo-5beta-cholanoic Acid
분자식: C24H38O3
분자량: 374.56

이름 및 동의어

Dehydrolithocholic acid1553-56-63-Oxocholanic acid3-Oxolithocholic acid3-Oxocholan-24-oic acid3-Oxo-5beta-cholan-24-oic Acid96JBM35FXFDTXSID609351823-oxo-5 beta-cholan-24-oic acidRefChem:585658DTXCID7017839393-Oxo-5beta-cholanoic Acid

이름 더 보기

디하이드로콜산3-KETOCHOLANIC ACID3-Keto-5β-cholanic acid3-oxocholanicacid3-oxolithocholicacid3-ketolithocholicacid3-Oxo-5β-cholanic acid5β-CHOLANIC acid-3-ONE5-B-CHOLANIC ACID-3-ONE

3-Ketolithocholic acid3-keto-lithocholic acid3-Oxo-5|A-cholanoic AcidMFCD00046265(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid5.beta.-Cholanic acid-3-oneCholan-24-oic acid, 3-oxo-, (5beta)-CHEMBL410893

데이터베이스 식별자

CAS: 1553-56-6
PubChem CID: 5283906
DTXSID: DTXSID60935182
ChEMBL: CHEMBL410893
ChEBI: CHEBI:17639
UNII: 96JBM35FXF
EC Number: 833-832-5
Nikkaji: J39.835G

물성

구조 계산 물성

XLogP: 5.8
극성 표면적: 54.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 27
형식 전하: 0
복잡도: 613

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]

Collision Cross Section · 2건

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

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

물리화학적 성질

녹는점: 140 · 140-141 °C
끓는 점: 509.3 · 509.3±23.0 °C(Predicted)
밀도: 1.069 · 1.069±0.06 g/cm3(Predicted)
저장 조건: Refrigerator
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 4.76 · 4.76±0.10(Predicted)
색상: 흰색에서 연한 노란색
InChIKey: KIQFUORWRVZTHT-OPTMKGCMSA-N
SMILES: [H][C@@]12[C@]([C@](CCC(C3)=O)(C)[C@]3([H])CC2)([H])CC[C@@]4(C)[C@@]1([H])CC[C@]4([H])[C@]([H])(C)CCC(O)=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
rtecs: FZ2281400
HS 번호: 2918.30.9000
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도3-Oxo-5beta-cholanoic Acid is a steroid compound with pharmacological activity. It is a bile acid. Also used in the preparation of lithocholic acid derivatives used as proteasome regulators.

공급사50 곳

韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]

成都超九八生物科技有限公司13348960310 13348960310 · [email protected]

重庆欣博曜生物科技有限公司19122915778 · [email protected]

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

广州佳途科技股份有限公司81960175 18933936954 · [email protected]

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