콜레스테롤설페이트

Cholesterol sulfate

HCID 65076

기본 정보

CAS: 1256-86-6
표준 SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BHYOQNUELFTYRT-DPAQBDIFSA-N
분자식: C27H46O4S
평균 분자량: 466.7 g/mol
단동위원소 질량: 466.31168095

개요

Cholesterol sulfate is a steroid sulfate that is cholesterol substituted by a sulfoxy group at position 3. It has a role as a human metabolite. It is functionally related to a cholesterol. It is a conjugate acid of a cholesterol sulfate(1-).

이름 및 식별자

우선 이름: Cholesterol sulfate
IUPAC: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
현지명: 콜레스테롤설페이트
영어명: Cholesterol sulfate
분자식: C27H46O4S
분자량: 466.72

이름 및 동의어

Cholesterol sulfateCholesteryl sulfate1256-86-6Cholesterol 3-sulfatecholesterol sulphateCholest-5-en-3beta-ol sulfateCholesterol hydrogen sulfatecholesteryl sulphatecholest-5-en-3beta-yl hydrogen sulfateCholesterol 3-sulphateCholesterol hydrogen sulphateKU576NT9O9

이름 더 보기

콜레스테롤설페이트3β-Cholesteryl sulfateCholesterol sulfuric acidCholesterol 3-sulfuric acidCholesterol Sulfate Triethylamine SaltCholest-5-en-3-ol (3β)-, hydrogen sulfate(3beta)-Cholest-5-en-3-ol hydrogen sulfatesulfuric acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfateDTXSID401016822Cholest-5-en-3-ol (3beta)-, hydrogen sulfateCHEBI:41321((3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((2R)-6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-yl) hydrogen sulfateRefChem:125691DTXCID001475012CHOLEST-5-EN-3-YL HYDROGEN SULFATE

데이터베이스 식별자

CAS: 1256-86-6、2864-50-8
PubChem CID: 65076
DTXSID: DTXSID401016822
ChEMBL: CHEMBL1231592
ChEBI: CHEBI:41321
UNII: KU576NT9O9
Nikkaji: J324.075D

물성

구조 계산 물성

XLogP: 8.2
극성 표면적: 72 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 7
무거운 원자 수: 32
형식 전하: 0
복잡도: 812

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

LipidsLipids -> Sterol Lipids [ST] -> Steroid conjugates [ST05] -> Sulfates [ST0502]

Physical DescriptionSolid

Collision Cross Section237.01 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

물리화학적 성질

밀도: 1.12 · 1.12±0.1 g/cm3(Predicted)
산도 계수 (pKa): -3.51 · -3.51±0.18(Predicted)

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 2건

Exogenous or endogenous compounds which inhibit SERINE ENDOPEPTIDASES.

Agents that reduce the frequency or rate of spontaneous or induced tumors independently of the mechanism involved.

Tissue LocationsAdrenal Gland

Cellular LocationsCytoplasm

상·하류 제품 정보

상류 원료

콜레스테롤

공급사16 곳

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

咸宁深蓝生物医药研发有限公司18171815831 · [email protected]

湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]

추가 설명

정의ChEBI: A steroid sulfate that is cholesterol substituted by a sulfoxy group at position 3.

화합물 노트

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