基本情報
- CAS
85373-04-2- 標準SMILES
CC(=O)N[C@H]1[C@H](O[C@@H]2[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O- InChIKey
NSWYGIPOSHIRHB-ZMCCZBDLSA-N- 分子式
- C37H62N2O29
- 平均分子量
- 998.9 g/mol
- 単同位体質量
- 998.34382394
概要
Beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp is a branched amino pentasaccharide consisting of the linear sequence beta-D-Gal-(13)-beta-D-GalNAc-(14)-beta-D-Gal-(14)-beta-D-Glc having a Neu5Ac residue attached to the inner galactose via an alpha-(23) linkage. The oligosaccharide of ganglioside GM1a. It has a role as an epitope.
名称と識別子
- 優先名称
- O-beta-D-Galactopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl-(1->4)-O-(N-acetyl-alpha-neuraminosyl-(2->3))-O-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose
- IUPAC
- (2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
- 英語名
- G(M1)-oligosaccharide
- 分子式
- C37H62N2O29
- 分子量
- 998.88
名称と別名
G(M1)-OligosaccharideGM1-Oligosaccharide85373-04-2DTXSID901099548beta-D-Glucopyranose, O-(N-acetyl-alpha-neuraminosyl)-(2-3)-O-(O-beta-D-galactopyranosyl-(1-3)-2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl-(1-4))-O-beta-D-galactopyranosyl-(1-4)-RefChem:928036GlyTouCan:G48558GRDTXCID201531280G48558GRO-beta-D-Galactopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl-(1->4)-O-(N-acetyl-alpha-neuraminosyl-(2->3))-O-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoseGM1 carbohydrate moietyCHEBI:59208
名称をさらに表示
β-D-Glucopyranose, O-β-D-galactopyranosyl-(1→3)-O-2-(acetylamino)-2-deoxy-β-D-galactopyranosyl-(1→4)-O-[N-acetyl-α-neuraminosyl-(2→3)]-O-β-D-galactopyranosyl-(1→4)-
beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glcbeta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-GlcpGalbeta1-3GalNAcbeta1-4(Neu5Acalpha2-3)Galbeta1-4GlcbetaNeu5Acalpha2-3(Galbeta1-3GalNAcbeta1-4)Galbeta1-4Glcbeta5-acetamido-3,5-dideoxy-D-glycero-alpha-D-beta-non-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosealpha-Neu5Ac-(2->3)-[beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-beta-D-Glcalpha-Neup5Ac-(2->3)-[beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)]-beta-D-Galp-(1->4)-beta-D-GlcpO-(N-acetyl-alpha-neuraminosyl)-(2-3)-O-(O-beta-D-galactopyranosyl-(1-3)-2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl-(1-4))-O-beta-D-galactopyranosyl-(1-4)-beta-D-glucopyranose
物性
構造計算による物性
- XLogP
- -10.9
- 極性表面積
- 502 Ų
- 水素結合供与体数
- 19
- 水素結合受容体数
- 29
- 回転可能結合数
- 18
- 重原子数
- 68
- 形式電荷
- 0
- 複雑度
- 1,660
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