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7512-17-6 分子结构
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N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

ChemBase编号:27
分子式:C8H15NO6
平均质量:221.2078
单一同位素质量:221.08993721
SMILES和InChIs

SMILES:
[C@H]1([C@H]([C@@H]([C@H](OC1O)CO)O)O)NC(=O)C
Canonical SMILES:
OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
InChI:
InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1
InChIKey:
OVRNDRQMDRJTHS-RTRLPJTCSA-N

引用这个纪录

CBID:27 http://www.chembase.cn/molecule-27.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
IUPAC传统名
N-acetyl-D-glucosamine
商标名
Aflexa
Natures Blend Glucosamine
GS-500
Maxi GS
别名
2-Acetamido-2-deoxy-D-glucose
GlcNAc
Glucosamine Complex
N-Acetylchitosamine
NAG
N-Acetyl-D-glucosamine
CAS号
7512-17-6
PubChem SID
160963490
PubChem CID
439174

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID
PubChem 439174 external link
DrugBank DB00141 external link
数据来源 数据ID 价格

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 11.60413  质子受体
质子供体 LogD (pH = 5.5) -3.2205749 
LogD (pH = 7.4) -3.2206008  Log P -3.2205744 
摩尔折射率 47.0247 cm3 极化性 19.398714 Å3
极化表面积 119.25 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P -2.6  LOG S 0.06 
溶解度 2.54e+02 g/l 

分子性质

分子性质

理化性质 生物活性(PubChem)
疏水性(logP)
-2.1 expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank
DrugBank -  DB00141 external link
Item Information
Drug Groups approved; nutraceutical
Description The N-acetyl derivative of glucosamine. [PubChem]
Indication For the treatment and prevention of osteoarthritis, by itself or in combination with chondroitin sulfate.
Toxicity Mouse, intravenous LD50 is 4170 mg/kg. Side effects that have been reported are mainly mild gastrointestinal complaints such as heartburn, epigastric distress and diarrhea. No allergic reactions have been reported including sulfa-allergic reactions to glucosamine sulfate.
Affected Organisms
Humans and other mammals
Biotransformation A significant fraction of ingested glucosamine is catabolized by first-pass metabolism in the liver.
Absorption Approximately 90% of orally administered glucosamine (salt form) gets absorbed from the small intestine.
External Links
PDRhealth

参考文献

参考文献

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专利

专利

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互联网资源

互联网资源

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