1alpha,25-Dihydroxyvitamin D2

HCID 9547243
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기본 정보

CAS
60133-18-8
표준 SMILES
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey
ZGLHBRQAEXKACO-XJRQOBMKSA-N
분자식
C28H44O3
평균 분자량
428.6 g/mol
단동위원소 질량
428.32904527

개요

1alpha,25-dihydroxyvitamin D2 is a hydroxycalciol that is vitamin D2 bearing additional hydroxy substituents at positions 1alpha and 25. It has a role as a bone density conservation agent, a nutraceutical and a human xenobiotic metabolite. It is a vitamin D, a seco-ergostane and a hydroxycalciol. It is functionally related to a vitamin D2.

이름 및 식별자

우선 이름
1alpha,25-Dihydroxyvitamin D2
IUPAC
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
영어명
1(alpha) 25-Dihydroxyvitamin D2*
분자식
C28H44O3
분자량
428.65

이름 및 동의어

Ercalcitriol60133-18-81,25-Dihydroxycalciferol1alpha,25-Dihydroxyvitamin D21,25-Dihydroxyvitamin D21alpha,25-dihydroxyergocalciferolRO-17-62185RWP08OQ36CHEBI:86320DTXSID904295091,3-Cyclohexanediol, 4-methylene-5-((2E)-2-((1R,3aS,7aR)-octahydro-1-((1R,2E)-5-hydroxy-1,4,5-trimethyl-2-hexen-1-yl)-7a-methyl-4H-inden-4-ylidene)ethylidene)-, (1R,3S,5Z)-9,10-Secoergosta-5,7,10(19),22-tetraene-1,3,25-triol, (1alpha,3beta,5Z,7E,22E)-
이름 더 보기
1-alphaH,5αRo 17-6218-Hydroxy Vitamin D2-MethylandrosteroneH-guaia-6-ene-4β-Methyl Dapagliflozin-Hydroxy Vitamin D2-d31Α,25-Dihydroxyvitamin
RefChem:1057675DTXCID3038034225-Hydroxy Doxercalciferol1alpha,25-Dihydroxycalciferol(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol1.alpha.,25-dihydroxyvitamin d2(1R,3S,Z)-5-(2-((1R,3aS,7aR,E)-1-((2R,5S,E)-6-Hydroxy-5,6-dimethylhept-3-en-2-yl)-7a-methyloctahydro-4H-inden-4-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol1,25-dihydroxy Vitamin D2

데이터베이스 식별자

CAS
60133-18-8
PubChem CID
9547243
DTXSID
DTXSID90429509
ChEMBL
CHEMBL4303615
ChEBI
CHEBI:86320
UNII
5RWP08OQ36
EC Number
634-659-6
Nikkaji
J482.252H

물성

구조 계산 물성

XLogP
4.9
극성 표면적
60.7 Ų
수소 결합 공여자 수
3
수소 결합 수용자 수
3
회전 가능 결합 수
5
무거운 원자 수
31

실험 및 물리화학적 성질

LipidsLipids -> Sterol Lipids [ST] -> Secosteroids [ST03] -> Vitamin D2 and derivatives [ST0301]
Physical DescriptionSolid

물리화학적 성질

끓는 점
577.7 · 577.7±50.0 °C(Predicted)
밀도
1.06 · 1.06±0.1 g/cm3(Predicted)
인화점
14 ℃ · 14℃
저장 조건
-20 °C · -20°C
용해도
1 mg/ml · Ethanol: 1 mg/ml
산도 계수 (pKa)
14.43 · 14.43±0.40(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301+H311 (97.5%): Toxic if swallowed or in contact with skin [Danger Acute toxicity, oral; acute toxicity, dermal]

P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P319, P320, P321, P330, P361+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 CategoriesAcute Tox. 3 (100%)

안전 데이터

wgk
3
ridadr
UN 2811 6.1/PG 2
risk_code
23/24/25-63-48/25-26-24/25-11
hazard_code
T,T+,F
safety_code
36/37-45-28-16-7
F 고인화성물질
8-10-19

화학 및 산업

약리 정보

Cellular LocationsExtracellular

응용 분야

용도The active metabolite of Vitamin D2 (V676040).

일반 설명1α,25-Dihydroxyvitamin D2is an active form of vitamin D2. It is also known as ercalcitriol or 1α,25-dihydroxyergocalciferol. It was first isolated from mitochondria of chick kidney.

공급사100 곳

阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海策嵘生物科技有限公司[email protected]
湖北威德利化学试剂有限公司181-6332-1995 18062128043 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]

추가 설명

정의ChEBI: A hydroxycalciol that is vitamin D2 bearing additional hydroxy substituents at positions 1alpha and 25.

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