GlyTouCan:G33569DD

HCID 439668

基本情報

標準SMILES: OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: FBJQEBRMDXPWNX-FYHZSNTMSA-N
分子式: C18H32O16
平均分子量: 504.4 g/mol
単同位体質量: 504.16903493

名称と識別子

優先名称: GlyTouCan:G33569DD
IUPAC: (3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol

名称と別名

RefChem:644973GlyTouCan:G33569DDG33569DDIsomaltosaccharideMFCD00070623(3R,4S,5S,6R)-6-((((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-((((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2,3,4,5-tetraol455-50-5O-?a-?D-?glucopyranosyl-?(1?6)?-?O-?a-?D-?glucopyranosyl-?(1?6)?-D-?Glucose; 6-a-IsomaltosylglucoseGlc(a1-6)Glc(a1-6)GlcSCHEMBL28048299Isomaltotriose, >=98% (TLC)GlcI<<1, 6GlcI<<1, 6Glc

名称をさらに表示

Glc| cent1, 6Glc| cent1, 6GlcIsomaltotriose, DP3, analytical standardSY075011I0329C02160N_FULL_30000000000000_GS_3549alpha-D-gluco-hexopyranosyl-(1->6)-alpha-D-gluco-hexopyranosyl-(1->6)-D-gluco-hexopyranose(3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol

データベース識別子

PubChem CID: 439668
ChEBI: CHEBI:27649
Nikkaji: J3.317.256G

物性

構造計算による物性

XLogP: -6.9
極性表面積: 269 Å²
水素結合供与体数: 11
水素結合受容体数: 16
回転可能結合数: 7
重原子数: 34
形式電荷: 0
複雑度: 641

実験および物理化学的性質

Collision Cross Section · 2 件

210.83 Å² [M+Na]+ [CCS Type: DT; Method: stepped-field]；202.92 Å² [M-H]- [CCS Type: DT; Method: stepped-field]

212.1 Å² [M+K]+；211.1 Å² [M+Na]+