기본 정보
- CAS
547-98-8- 표준 SMILES
CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)O- InChIKey
CNWPIIOQKZNXBB-VCVMUKOKSA-N- 분자식
- C27H46O5
- 평균 분자량
- 450.7 g/mol
- 단동위원소 질량
- 450.33452457
개요
3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid is a steroid acid that is 5beta-cholestan-26-oic acid which is substituted by hydroxy groups as the 3alpha, 7alpha, and 12alpha positions. It has a role as a human metabolite. It is a hydroxy monocarboxylic acid, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and a steroid acid. It is a conjugate acid of a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate(1-). It derives from a hydride of a 5beta-cholestane.
이름 및 식별자
- 우선 이름
- 3Alpha,7Alpha,12Alpha-trihydroxy-5Beta-cholestan-26-oic acid
- IUPAC
- (6R)-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
- 영어명
- (3a,5b,7a,12a)-3,7,12-trihydroxy-Cholestan-26-oic acid
- 분자식
- C27H46O5
- 분자량
- 450.65
이름 및 동의어
Coprocholic acid3Alpha,7Alpha,12Alpha-trihydroxy-5Beta-cholestan-26-oic acid(6R)-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acidCHEBI:18402(6R)-2-methyl-6-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-17-yl)heptanoic acidRefChem:1068885Trihydroxycholestanoic acid547-98-8trihydroxycoprostanic acid3,7,12-trihydroxycholestan-26-oic acid(3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholestan-26-oic acid3?,7?,12?-Trihydroxycoprostanic Acid
이름 더 보기
THCA3α,7α,12α-Trihydroxycoprostanic Acid3α,7α,12α-Trihydroxycoprostanoic acid3α,7α,12α-trihydroxy cholestanoic acidTrihydroxycholestanoic Acid (Standard)3α,7α,12α-Trihydroxy-5β-cholestanoic acid3α,7α,12α-Trihydroxy-5β-cholestan-27-oic acid
Coprocholate3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate26-THCAorb1692693orb3141463SCHEMBL2508967DTXSID808621683a,7a,12a-Trihydroxycoprostanate
데이터베이스 식별자
- CAS
547-98-8- PubChem CID
- 122312
- DTXSID
DTXSID80862168- ChEBI
CHEBI:18402- Nikkaji
- J40.090D
물성
구조 계산 물성
- XLogP
- 5.2
- 극성 표면적
- 98 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 32
- 형식 전하
- 0
- 복잡도
- 696
실험 및 물리화학적 성질
LipidsLipids -> Sterol Lipids [ST] -> Bile acids and derivatives [ST04] -> C27 bile acids, alcohols, and derivatives [ST0403]
Physical DescriptionSolid
물리화학적 성질
- 저장 조건
- -20 °C · -20°C
- 용해도
- Chloroform (Slightly, Heated), DMSO (Slightly), Ethanol (Slightly), Methanol (Slightly)
- 물리적 상태
- 고체
- 색상
- 흰색에서 황백색까지
- InChIKey
- CNWPIIOQKZNXBB-VCVMUKOKSA-N
- SMILES
- O[C@H]1[C@@H]2[C@@H]([C@@]4([C@H](C1)C[C@@H](CC4)O)C)C[C@@H]([C@]3([C@H]2CC[C@@H]3[C@@H](CCCC(C)C(=O)O)C)C)O
안전 및 규제
안전 데이터
- wgk
- WGK 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Tissue LocationsGall Bladder
Cellular LocationsExtracellular
Metabolite Pathways27-Hydroxylase Deficiency
응용 분야
용도3α,7α,12α-Trihydroxycoprostanic Acid is a precursor of Cholic Acid (C432600), it undergoes side chain oxidation during the synthesis of bile acids. It was found that Zellweger’s syndrome patients have abnormal mitochondrial structure, the organelle that is responsible for the side chain oxidation, and as a consequence, excess amounts of 3α,7α,12α-Trihydroxycoprostanic Acid.
일반 설명Trihydroxycholestanoic acid (THCA) is an oxidative metabolite of cholesterol and a precursor to bile acids. Very long-chain acyl-CoA synthetase (VLCS) associated with endoplasmic reticulum and peroxisomes activates THCA, the C27 bile acid intermediate.
공급사14 곳
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
梯尔希（南京）药物研发有限公司18012923235 · [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]
上海源叶生物科技有限公司13636370518 · [email protected]
上海宏叶生物科技有限公司400-9205774 400-920-5774 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]
ChemeGen 中国18818260767 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
上海甄准生物科技有限公司18019219489 18901678489 · [email protected]
추가 설명
정의ChEBI: A steroid acid that is 5beta-cholestan-26-oic acid which is substituted by hydroxy groups as the 3alpha, 7alpha, and 12alpha positions.
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