基本情報
- 標準SMILES
OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O- InChIKey
DLRVVLDZNNYCBX-RTPHMHGBSA-N- 分子式
- C12H22O11
- 平均分子量
- 342.3 g/mol
概要
Isomaltose is a glycosylglucose consisting of two D-glucopyranose units connected by an alpha-(16)-linkage. It has a role as a metabolite, a mouse metabolite and a human metabolite.
名称と識別子
- 優先名称
- Isomaltose
- IUPAC
- (3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
名称と別名
ISOMALTOSE499-40-1Brachiose6-O-alpha-D-glucopyranosyl-D-glucopyranoseCHEBI:28189(3R,4S,5S,6R)-6-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol(3R,4S,5S,6R)-6-((((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)methyl)oxane-2,3,4,5-tetrolRefChem:923733GlyTouCan:G39326SA6-((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxane-2,3,4,5-tetrolDTXCID001770707G39326SA
名称をさらに表示
207-879-16-O-alpha-D-Glucopyranosyl-D-glucose67I334IX2MD-Glucose, 6-O-alpha-D-glucopyranosyl-DTXSID701015178Glc| cent1, 6Glc(3R,4S,5S,6R)-6-((((2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL)OXY)METHYL)TETRAHYDRO-2H-PYRAN-2,3,4,5-TETRAOL(3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
データベース識別子
- CAS
499-40-1- PubChem CID
- 439193
- ChEMBL
CHEMBL66675- ChEBI
CHEBI:28189- EC Number
- 207-879-1
- Nikkaji
- J38.558A
物性
構造計算による物性
- XLogP
- -4.7
- 極性表面積
- 190 Ų
- 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
- 4
- 重原子数
- 23
- 形式電荷
- 0
- 複雑度
- 382
実験および物理化学的性質
Collision Cross Section
171.96 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
180.77 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
180.1 Ų [M-H]-
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 99.3% (140 of 141) of all reports.
Not Classified
Aggregated GHS information provided per 141 reports by companies from 2 notifications to the ECHA C&L Inventory.
危険有害性情報
Hazard Classes and CategoriesNot Classified
関連反応
9 件
関連ノート
読み込み中…