기본 정보
- CAS
1180-25-2- 표준 SMILES
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
NIKZPECGCSUSBV-HMAFJQTKSA-N- 분자식
- C25H36O8
- 평균 분자량
- 464.5 g/mol
- 단동위원소 질량
- 464.2410181
개요
Testosterone 17-glucosiduronic acid is a steroid glucosiduronic that is testosterone carrying a glucosiduronic acid residue at position 17. It has a role as a human metabolite. It is a beta-D-glucosiduronic acid, a steroid glucosiduronic acid, a 3-oxo steroid and an enone. It is functionally related to a testosterone. It is a conjugate acid of a testosterone 17-O-(beta-D-glucuronide)(1-).
이름 및 식별자
- 우선 이름
- Testosterone glucuronide
- IUPAC
- (2S,3S,4S,5R,6R)-6-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
- 현지명
- 17BETA-HYDROXY-4-ANDROSTEN-3-ONE17-D-글루쿠로나이드
- 영어명
- 17beta-Hydroxy-4-androsten-3-one 17-D-glucuronide
- 분자식
- C25H36O8
- 분자량
- 464.55
이름 및 동의어
Testosterone glucuronide1180-25-2Testosterone glucuronateDTXSID00904352Testosterone 17beta-(beta-D-glucuronide)17beta-hydroxyandrost-4-en-3-one 3-D-glucuronideRefChem:188330DTXCID601333509Epitestosterone glucuronideTestosterone 17-glucosiduronate16996-33-1testosterone 17-glucosiduronic acid
이름 더 보기
17BETA-HYDROXY-4-ANDROSTEN-3-ONE17-D-글루쿠로나이드testosterone β-d-glucuronide4-ANDROSTEN-17β-OL-3-ONE GLUCOSIDURONATEtestosteroneglucuronateTESTOSTERONE-17-GLUCURONIDETestosterone glucuronic acidestosterone beta-glucuronide2H3]-Testosterone GlucuronideTESTOSTERONE BETA-D-GLUCURONIDE
testosterone glucuronoside(2S,3S,4S,5R,6R)-6-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acidCHEMBL20746513-oxoandrost-4-en-17beta-yl beta-D-glucopyranosiduronic acidTestosterone 17b-(b-D-glucuronide)(2S,3S,4S,5R,6R)-6-(((8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acidTestosterone b-D-glucuronide17beta-Hydroxy-4-androsten-3-one 17-D-glucuronide
물성
구조 계산 물성
- XLogP
- 2
- 극성 표면적
- 134 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 33
- 형식 전하
- 0
- 복잡도
- 855
실험 및 물리화학적 성질
LipidsLipids -> Sterol Lipids [ST] -> Steroid conjugates [ST05] -> Glucuronides [ST0501]
Endocrine DisruptorsPotential endocrine disrupting compound
Melting Point155 - 156 °C
Physical DescriptionSolid
Collision Cross Section221.48 Ų [M+H]+
물리화학적 성질
- 끓는 점
- 677 · 677.0±55.0 °C(Predicted)
- 밀도
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 2.82 · 2.82±0.70(Predicted)
- EPA
- 17 · .beta.-D-Glucopyranosiduronic acid, (17.beta.)-3-oxoandrost-4-en-17-yl (1180-25-2)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H350 (100%): May cause cancer [Danger Carcinogenicity]
P203, P280, P318, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 55 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesCarc. 1A (100%)
안전 데이터
- wgk
- 3
- HS 번호
- 29372900
- risk_code
- 45-63
- hazard_code
- T
- safety_code
- 53-36/37-45
화학 및 산업
약리 정보
Tissue LocationsBrain
Cellular LocationsCytoplasm
Metabolite Pathways17-Beta Hydroxysteroid Dehydrogenase III Deficiency
공급사13 곳
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]
上海维亦特生物科技有限公司15317051735 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
广州麦克斯药物研究有限公司13405898415 · [email protected]
常州翔龙医药科技有限公司18661161657 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
上海陌孚医药科技有限公司4000862158 18117107507 · [email protected]
上海贝万塔生物科技有限公司021-67187366 19901745723 · [email protected]
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