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beta-D-Galactopyranose, O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-(beta-D-glucopyranosyl-(1->4))-

HCID 174367
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基本情報概要名称と識別子物性関連反応化合物ノート
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基本情報

CAS
84280-28-4
標準SMILES
CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[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]2O)[C@@H]1O
InChIKey
JTFSWAXKFBZNJE-IXANPYFWSA-N
分子式
C37H62N2O29
平均分子量
998.9 g/mol
単同位体質量
998.34382394

概要

Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-Galp is an amino pentasaccharide consisting of beta-D-galactose at the reducing end having a beta-D-glucosyl residue at the 4-position and an N-acetyl-alpha-neuraminyl-(23)-beta-D-galactosyl-(14)-N-acetyl-beta-D-glucosyl moiety at the 3-position. It is a glucosamine oligosaccharide and an amino pentasaccharide.

名称と識別子

優先名称
beta-D-Galactopyranose, O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-(beta-D-glucopyranosyl-(1->4))-
IUPAC
(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3R,4R,5S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
英語名
streptococcal polysaccharide Ia group B
分子式
C37H62N2O29
分子量
998.88418

名称と別名

84280-28-4DTXSID201099442RefChem:917054GlyTouCan:G88028XSDTXCID001531177G88028XSbeta-D-Galactopyranose, O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-(beta-D-glucopyranosyl-(1->4))-CHEBI:61712alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-Galp5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulonosyl-(2->3)-beta-D-galactosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucosyl-(1->3)-[beta-D-glucosyl-(1->4)]-beta-D-galactose5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-beta-D-galactopyranosealpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Glc-(1->4)]-beta-D-Gal
名称をさらに表示
streptococcal polysaccharide Ia group Bβ-D-Galactopyranose, O-(N-acetyl-α-neuraminosyl)-(2→3)-O-β-D-galactopyranosyl-(1→4)-O-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1→3)-O-[β-D-glucopyranosyl-(1→4)]- (9CI)
Epitope ID:141588Q27131307beta-D-Galactopyranose, O-(N-acetyl-alpha-neuraminosyl)-(2-3)-O-beta-D-galactopyranosyl-(1-4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1-3)-O-(beta-D-glucopyranosyl-(1-4))-I(2)-D-Galactopyranose, O-(N-acetyl-I+/--neuraminosyl)-(2a3)-O-I(2)-D-galactopyranosyl-(1a4)-O-2-(acetylamino)-2-deoxy-I(2)-D-glucopyranosyl-(1a3)-O-[I(2)-D-glucopyranosyl-(1a4)]-N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[beta-D-glucosyl-(1->4)]-beta-D-galactoseN-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosyl-(1->3)-[beta-D-glucosyl-(1->4)]-beta-D-galactose

データベース識別子

CAS
84280-28-4
PubChem CID
174367
DTXSID
DTXSID201099442
ChEBI
CHEBI:61712

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

物理化学的性質

沸点
1446.6 · 1446.6±65.0 °C(Predicted)
比重(密度)
1.77 · 1.77±0.1 g/cm3(Predicted)
酸解離定数(Pka)
1.92 · 1.92±0.70(Predicted)

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