CAS 31690-09-2|CAS 134-35-0|5-methyltetrahydrofolate|(2S)-2-{[4-({[(6S)-2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid|[(6S)-5-methyl-5,6,7...

基本信息

化学结构

分子式

C₂₀H₂₅N₇O₆

分子量

459.4558

精确质量

459.18663156

电荷

InChI

InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1

InChIKey

ZNOVTXRBGFNYRX-STQMWFEESA-N

Canonic Smiles

OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NC[C@H]1CNc2c(N1C)c(=O)nc([nH]2)N

Isomeric Smiles

CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CNc2c1c(=O)nc(N)[nH]2

计算属性

JChem

Acid pKa

3.419046

质子受体

质子供体

LogD (pH = 5.5)

-5.4424167

LogD (pH = 7.4)

-8.077267

Log P

-2.288805

摩尔折射率

126.6813

极化性

43.15752

极化表面积

198.48

可自由旋转的化学键

里宾斯基五规则

false

ALOGPS 2.1

Log P

-0.58

LOG S

-3.14

溶解度

3.32e-01 g/l

数据来源

学术数据

产品目录

数据来源

名称和标识

别名

5-methyltetrahydrofolateN-(5-methyl-5,6,7,8-tetrahydropteroyl)-L-glutamic acid[(6S)-5-methyl-5,6,7,8-tetrahydropteroyl]glutamateLevomefolic Acid(See also L375720)N-[4-[[[(6S)-2-Amino-3,4,5,6,7,8-hexahydro-5-methyl-4-oxo-6-pteridinyl]methyl]amino]benzoyl]-L-glutamic Acid5-Methyl-(6S)-tetrahydrofolic Acid(6S)-5-Methyltetrahydrofolic AcidLMSRl-N5Methyl-L-tetrahydrofolic Acid

IUPAC标准名

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

IUPAC传统名

5-methyltetrahydrofolate

名称和标识

数据登录号

CAS号

31690-09-2134-35-0

PubChem CID

444412

PubChem SID

46505172160967767

数据登录号

化合物性质

理化性质

熔点

221-224°C (dec.)

外观

Off-White Solid

溶解度

Aqueous Base

产品相关信息

质检报告

下载链接

安全信息

下载链接

Refrigerator, Under Inert Atmosphere

化合物性质

分子相关蛋白质

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分子图谱

暂无数据

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描述信息

DrugBank

DB04789

Drug Groups

experimental

Description

5-Methyltetrahydrofolate is a methylated derivate of tetrahydrofolate. It is generated by methylenetetrahydrofolate reductase from 5,10-methylenetetrahydrofolate and used to recycle homocysteine back to methionine by 5-methyltetrahydrofolate-homocysteine methyltransferases (also called methionine synthases).

External Links

• [Wikipedia]

TRC

L375730

A natural, active form of folic acid used at the cellular level for DNA reproduction, the cysteine cycle and the regulation of homocysteine among other functions. It is a coenzymated form of folic acid and a more bioavailable alternative in dietary supple

描述信息

参考文献

PubChem文献

数据源提供

• Wright, A. et al.: Brit, J. Nutrit., 103, 724 (2010)

• Willems, F. et al.: Br. J. Pharmacol., 145, 823 (2004)

• Prinz-Langhebohi, R.: et al., Br. J. Pharmacol., 158, 2014 (2004)

参考文献

生物活性

PubChem BioAssay

生物活性

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