기본 정보
- CAS
1247-64-9- 표준 SMILES
CC(=O)[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
DIJBBUIOWGGQOP-QGVNFLHTSA-N- 분자식
- C21H32O5S
- 평균 분자량
- 396.5 g/mol
- 단동위원소 질량
- 396.19704529
개요
Pregnenolone sulfate is a steroid sulfate. It has a role as an EC 2.7.1.33 (pantothenate kinase) inhibitor and a human metabolite. It is functionally related to a pregnenolone. It is a conjugate acid of a pregnenolone sulfate(1-).
이름 및 식별자
- 우선 이름
- Pregnenolone sulfate
- IUPAC
- [(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
- 영어명
- (3S,8S,9R,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
- 분자식
- C21H32O5S
- 분자량
- 396.54
이름 및 동의어
pregnenolone sulfate1247-64-95-Pregnen-3beta-ol-20-one sulfate(3beta)-3-(sulfooxy)pregn-5-en-20-onePregn-5-en-20-one, 3-(sulfooxy)-, (3beta)-[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfateCHEBI:3542004Y4D91RG020-oxopregn-5-en-3beta-yl sulfate((3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-yl) hydrogen sulfateRefChem:929960Pregnenolone monosulfate
이름 더 보기
DIJBBUIOWGGQOP-OZIWPBGVSA-NPregnenolone monosulfate, 10 mM in DMSOPregn-5-en-20-one, 3-(sulfooxy)-, (3β)-3β-Hydroxy-5-pregnen-20-one monosulfateDi[(pregn-5-en-20-one)-3-yl] =sulfate ester(3S,8S,9R,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
[3H]pregnenolone sulphate3beta-Hydroxypregn-5-en-20-one sulfateCHEMBL117960520-oxopregn-5-en-3beta-yl hydrogen sulfatePregnenolone hydrogen sulfatePregn-sulfpregnenolone sulphateCHEMBL4225324
데이터베이스 식별자
- CAS
1247-64-9- PubChem CID
- 105074
- DTXSID
DTXSID60924910- ChEMBL
CHEMBL1179605、CHEMBL141573、CHEMBL4225324- ChEBI
CHEBI:35420- UNII
- 04Y4D91RG0
- Nikkaji
- J468.821J
물성
구조 계산 물성
- XLogP
- 3.8
- 극성 표면적
- 89.1 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 27
- 형식 전하
- 0
- 복잡도
- 766
실험 및 물리화학적 성질
LipidsLipids -> Sterol Lipids [ST] -> Steroid conjugates [ST05] -> Sulfates [ST0502]
Physical DescriptionSolid
Collision Cross Section
206.2 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
203.91 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
206.2 Ų [M-H]-
물리화학적 성질
- 밀도
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C,stored · Store at -20°C,stored under nitrogen
- 용해도
- 62.5 mg/mL · DMSO: 62.5 mg/mL (157.61 mM)
- 산도 계수 (pKa)
- -3.51 · -3.51±0.18(Predicted)
- 물리적 상태
- Solid
- 색상
- White to off-white
화학 및 산업
약리 정보
Tissue LocationsKidney
Cellular LocationsCytoplasm
공급사20 곳
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
成都思天德生物科技有限公司028-83243028 19136088901 · [email protected]
金瓯生物医药（南京）有限公司13000000000 · [email protected]
上海喀露蓝科技有限公司18149758185 18149758185 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
风咏生物（AbMole）021-10000000 13000000000 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
济南药研药物化学有限公司[email protected]
范德(北京)生物科技有限责任公司15911056312 · [email protected]
南京美韬医药科技有限公司[email protected] · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
上海莫奇生物科技有限公司13341702378 · [email protected]
ChemeGen 中国18818260767 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
上海阿摩尔生物科技有限公司13370042665 18916960931 · [email protected]
资川生化科技(苏州)有限公司0512-66317708 13372112871 · [email protected]
Shaanxi Dideu Medichem Co. Ltd+86-17392712779 · [email protected]
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…