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29347-89-5 分子结构
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(2S)-2-[(4-{[(2-amino-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

ChemBase编号:3
分子式:C19H23N7O6
平均质量:445.42922
单一同位素质量:445.17098149
SMILES和InChIs

SMILES:
O=c1nc([nH]c2NCC(Nc12)CNc1ccc(cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O)N
Canonical SMILES:
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCC1CNc2c(N1)c(=O)nc([nH]2)N
InChI:
InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11?,12-/m0/s1
InChIKey:
MSTNYGQPCMXVAQ-KIYNQFGBSA-N

引用这个纪录

CBID:3 http://www.chembase.cn/molecule-3.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
(2S)-2-[(4-{[(2-amino-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid
IUPAC传统名
tetrahydrofolic acid
@tetrahydrofolic acid
别名
tetrahydropteroylglutamate
tetrahydropteroyl mono-L-glutamate
tetrahydrafolate
tetra-H-folate
tetrahydrofolate
N-(4-(((2-Amino-1,4,5,6,7,8-hexahydro-4-oxo-6-pteridinyl)methyl)amino)benzoyl)glutamic acid
H4PteGlu
th-folate
THF
folate-H4
FH4
5,6,7,8-tetrahydrofolic acid
5,6,7,8-tetrahydrofolate
(6S)-tetrahydrofolate
Tetrahydrofolic acid
N-[4-[[(2-Amino-3,4,5,6,7,8-hexahydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic Acid
(-)-L-5,6,7,8-Tetrahydrofolic Acid
THFA
Tetrahydropteroylglutamic Acid
L-Tetrahydrofolic Acid, synthesized on receipt of order. 95% minimum purity when shipped.
CAS号
29347-89-5
135-16-0
PubChem SID
160963466
46504756
PubChem CID
91443
CHEBI ID
20506
Chemspider ID
82572
DrugBank ID
DB00116
KEGG ID
C00101
医学主题词(MeSH)
5,6,7,8-tetrahydrofolic+acid
维基百科标题
Tetrahydrofolic_acid

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 价格
TRC
T293515 external link 加入购物车 请登录

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 3.4210246  质子受体 12 
质子供体 LogD (pH = 5.5) -5.826242 
LogD (pH = 7.4) -8.4603615  Log P -2.6668603 
摩尔折射率 121.3866 cm3 极化性 41.3385 Å3
极化表面积 207.27 Å2 可自由旋转的化学键
里宾斯基五规则 false 
Log P -0.96  LOG S -3.22 
溶解度 2.69e-01 g/l 

分子性质

分子性质

理化性质 安全信息 产品相关信息 生物活性(PubChem)
疏水性(logP)
-2.7 expand 查看数据来源
保存注意事项
We have observed that this material decomposes steadily over expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
质检报告
下载链接 expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank Wikipedia Wikipedia TRC TRC
DrugBank -  DB00116 external link
Item Information
Drug Groups approved; nutraceutical
Description Tetrahydrofolic acid is a folic acid derivative. It is produced from dihydrofolic acid by dihydrofolate reductase.
It is converted into 5,10-methylenetetrahydrofolate by serine hydroxymethyltransferase. It is a coenzyme in many reactions, especially in the metabolism of amino acids and nucleic acids. It acts as a donor of a group with one carbon atom. It gets this carbon atom by sequestering formaldehyde produced in other processes.
Indication For nutritional supplementation, also for treating dietary shortage or imbalance.
Pharmacology Tetrahydrofolate is the main active metabolite of dietary folate. It is vital as a coenzyme in reactions involving transfers of single carbon groups. Tetrahydrofolate has a role in nucleic and amino acid synthesis. As nucleic and amino acid synthesis is affected by a deficiency of tetrahydrofolate, actively dividing and growing cells tend to be the first affected. Tetrahydrofolate is used to treat topical sprue and megaloblastic and macrocytic anemias, hematologic complications resulting from a deficiency in folic acid.
Affected Organisms
Humans and other mammals
External Links
Wikipedia
Toronto Research Chemicals -  T293515 external link
A folic acid derivative and coenzyme involved in the metabolism of amino and nucleic acids. We have observed that this material decomposes steadily over time. Use immediately upon receipt.

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Prinz-Langenohl, R., et al.: Brit. J. Pharmacol., 158, 2014 (2009)
  • Martin, H., et al.: Anal. Biochem., 402, 137 (2009)
  • Dasarathy, J., et al.: Am. J. Clin. Nut., 91, 357 (2009)
  • Karas-Kuzelicki, N., et al.: Clin. Biochem., 43, 37 (2009)
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专利

专利

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互联网资源

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