Glycodeoxycholic Acid

HCID 3035026

기본 정보

CAS: 360-65-6
표준 SMILES: C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: WVULKSPCQVQLCU-BUXLTGKBSA-N
분자식: C26H43NO5
평균 분자량: 449.6 g/mol
단동위원소 질량: 449.31412347

개요

Glycodeoxycholic acid is a bile acid glycine conjugate of deoxycholic acid. It has a role as a human metabolite. It is functionally related to a deoxycholic acid. It is a conjugate acid of a glycodeoxycholate.

이름 및 식별자

우선 이름: Glycodeoxycholic Acid
IUPAC: 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
영어명: Glycodeoxycholic acid
분자식: C26H43NO5
분자량: 449.62

이름 및 동의어

glycodeoxycholic acid360-65-6GlycodeoxycholateDeoxycholylglycineGlycodesoxycholic acidGDCADeoxycholic acid glycine conjugateDS124M0828CHEBI:27471Acid, GlycodeoxycholicGlycine, N-((3alpha,5beta,12alpha)-3,12-dihydroxy-24-oxocholan-24-yl)-2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid

이름 더 보기

glycodeoxycholicaciglykodesoxycholsaeureDEOXYGLYCOCHOLIC ACIDGlycerodeoxycholic acidGlycine deoxycholic acidD6-Glycodeoxycholic Acid

N-(3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl)-glycineCHEBI:82982Deoxycholate, Glycine2-(((4R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-17-yl)pentanoyl)amino)acetic acid2-((4R)-4-((1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo(8.7.0.0^(2,7).0^(11,15))heptadecan-14-yl)pentanamido)acetic acid2-[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]acetic acidRefChem:143909DTXCID701527032

데이터베이스 식별자

CAS: 360-65-6
PubChem CID: 3035026
ChEMBL: CHEMBL258605
ChEBI: CHEBI:27471
UNII: DS124M0828
EC Number: 623-793-0
Nikkaji: J14.409F

물성

구조 계산 물성

XLogP: 4.3
극성 표면적: 107 Å²
수소 결합 공여자 수: 4
수소 결합 수용자 수: 5
회전 가능 결합 수: 6
무거운 원자 수: 32
형식 전하: 0
복잡도: 727

실험 및 물리화학적 성질

Chemical ClassesBile Acids -> Quant Bile Acids

LipidsLipids -> Sterol Lipids [ST] -> Steroid conjugates [ST05] -> Glycine conjugates [ST0503]

Collision Cross Section · 5건

203.2 Å² [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: Bile Acids]

197.81 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

218.94 Å² [M-H]- [CCS Type: DT; Method: stepped-field]

199.9 Å² [M-H]- [CCS Type: DT; Method: single field calibrated]

218.2 Å² [M-H]-

물리화학적 성질

녹는점: 184 °C · 184 °C
끓는 점: 655.6 · 655.6±50.0 °C(Predicted)
밀도: 1.162 · 1.162±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: 아세토니트릴(약간 용해됨), 에탄올(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 3.87 · pKa 3.87±0.06(H2O,t = 25.0±0.1,I=0.00) (Uncertain)
색상: 흰색에서 황백색까지
InChIKey: WVULKSPCQVQLCU-XHOVQGJQNA-N
SMILES: C[C@]12[C@H](C[C@]3([H])[C@]4(CC[C@@H](O)C[C@@]4([H])CC[C@@]3([H])[C@]1([H])CC[C@]2([H])[C@H](C)CCC(=O)NCC(=O)O)C)O |&1:1,2,4,6,9,12,16,18,22,24,r|

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

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

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
rtecs: MB9670000
독성: mouse,LD50,intravenous,140mg/kg (140mg/kg),Arzneimittel-Forschung. Drug Research. Vol. 20, Pg. 323, 1970.
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26
F 고인화성물질: 10
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 1건

Purifying or cleansing agents, usually salts of long-chain aliphatic bases or acids, that exert cleansing (oil-dissolving) and antimicrobial effects through a surface action that depends on possessing both hydrophilic and hydrophobic properties.

응용 분야

용도Glycodeoxycholic Acid is a bile acid that induces severe pancreatitis in rats.

상·하류 제품 정보

상류 원료

공급사100 곳

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

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

Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]

广州隽唐科技有限公司020-36607679 13502246435 · [email protected]

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

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