GlyTouCan:G36918VO

HCID 439559CAS 1257873-20-3

基本情報

標準SMILES: OC[C@H]1O[C@H](OC[C@H]2OC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: PVXPPJIGRGXGCY-TZLCEDOOSA-N
分子式: C12H22O11
平均分子量: 342.3 g/mol
単同位体質量: 342.11621151

名称と識別子

優先名称: GlyTouCan:G36918VO
IUPAC: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]oxane-3,4,5-triol

名称と別名

RefChem:978783GlyTouCan:G36918VOG36918VOSCHEMBL118910DTXSID801370731STL565150AKOS037623354OI04225PD124262C017426-O-(a-D-Glucopyranosyl)-D-fructose (monohydrate)Q27103048

名称をさらに表示

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(((2R,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)methoxy)tetrahydro-2H-pyran-3,4,5-triol(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methoxy]tetrahydropyran-3,4,5-triol(2R,3S,4S,5R,6S)-2-methylol-6-[[(2R,3S,4S)-3,4,5-trihydroxy-5-methylol-tetrahydrofuran-2-yl]methoxy]tetrahydropyran-3,4,5-triol

データベース識別子

CAS: 1257873-20-3
PubChem CID: 439559
DTXSID: DTXSID801370731
ChEBI: CHEBI:18394
Nikkaji: J3.082.223D

物性

構造計算による物性

XLogP: -4.3
極性表面積: 190 Å²
水素結合供与体数: 8
水素結合受容体数: 11
回転可能結合数: 5
重原子数: 23
形式電荷: 0
複雑度: 395

実験および物理化学的性質

Collision Cross Section · 3 件

177.9 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]；177.6 Å² [M+K]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]；176 Å² [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

177.31 Å² [M+Na]+ [CCS Type: DT; Method: stepped-field]；172.6 Å² [M-H]- [CCS Type: DT; Method: stepped-field]

176.2 Å² [M+Na]+；177.7 Å² [M+K]+；175.4 Å² [M-H]-