基本情報
- CAS
5639-07-6- 標準SMILES
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)O- InChIKey
CBOVWLYQUCVTFA-WPWXJNKXSA-N- 分子式
- C21H32O9S2
- 平均分子量
- 492.6 g/mol
- 単同位体質量
- 492.14877494
概要
21-hydroxypregnenolone disulfate is a steroid sulfate that is 21-hydroxypregnenolone in which both hydroxy hydrogens have been replaced by sulfo groups. It has a role as a human blood serum metabolite. It is a steroid sulfate and a 20-oxo steroid. It is functionally related to a 21-hydroxypregnenolone. It is a conjugate acid of a 21-hydroxypregnenolone disulfate anion and a 21-hydroxypregnenolone disulfate(2-).
名称と識別子
- 優先名称
- Pregnenolone-3,21-disulfate
- IUPAC
- [(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-sulfooxyacetyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
- 英語名
- (3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-3-sulfooxy-17-(2-sulfooxyace tyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenant hrene
- 分子式
- C21H32O9S2
- 分子量
- 492.61
名称と別名
Pregnenolone-3,21-disulfate5639-07-6[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-sulfooxyacetyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfateSCHEMBL29448269DTXSID30971815CHEBI:13369520-Oxopregn-5-ene-3,21-diyl bis(hydrogen sulfate)20-oxopregn-5-ene-3beta,21-diyl bis(hydrogen sulfate)Pregn-5-en-20-one, 3,21-bis(sulfooxy)-, (3beta)-20-Oxo-3beta-pregn-5-ene-3,21-diyl bis(hydrogen sulfate)(3beta)-20-oxopregn-5-ene-3,21-diyl bis(hydrogen sulfate)21-hydroxypregnenolone disulfate
名称をさらに表示
Pregn-5-en-20-one, 3,21-bis(sulfooxy)-, (3β)-(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-3-sulfooxy-17-(2-sulfooxyace tyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenant hrene
物性
構造計算による物性
- XLogP
- 2.8
- 極性表面積
- 161 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 9
- 回転可能結合数
- 6
- 重原子数
- 32
- 形式電荷
- 0
- 複雑度
- 1,010
物理化学的性質
- 比重(密度)
- 1.45 · 1.45±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- -4.04 · -4.04±0.18(Predicted)
化学と産業
サプライヤー1 社
HONEST JOY HOLDINGS LIMITED[email protected]
補足説明
定義ChEBI: A steroid sulfate that is 21-hydroxypregnenolone in which both hydroxy hydrogens have been replaced by sulfo groups.
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