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103476-22-8 分子结构
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{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(9E,12E)-octadeca-9,12-dienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid lithium

ChemBase编号:133893
分子式:C39H66LiN7O17P3S
平均质量:1036.905323
单一同位素质量:1036.36087913
SMILES和InChIs

SMILES:
[Li].CCCCC/C=C/C/C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n1cnc2c1ncnc2N)O)OP(=O)(O)O)O
Canonical SMILES:
CCCCC/C=C/C/C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(COP(=O)(OP(=O)(OCC1OC(C(C1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O.[Li]
InChI:
InChI=1S/C39H66N7O17P3S.Li/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46;/h8-9,11-12,26-28,32-34,38,49-50H,4-7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54);/b9-8+,12-11+;
InChIKey:
CTWLPSLUUFXOFO-NNNYMDSFSA-N

引用这个纪录

CBID:133893 http://www.chembase.cn/molecule-133893.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
{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(9E,12E)-octadeca-9,12-dienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid lithium
IUPAC传统名
[5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(9E,12E)-octadeca-9,12-dienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid lithium
别名
(cis,cis)-9,12-Octadecadienoyl Coenzyme A
Linoleoyl coenzyme A lithium salt
CAS号
103476-22-8
MDL号
MFCD01310865
PubChem SID
24896461
162228170
PubChem CID
16219588

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
Sigma Aldrich
L9754 external link 加入购物车 请登录
数据来源 数据ID
PubChem 16219588 external link

理论计算性质

理论计算性质

JChem
摩尔折射率 248.0831 cm3 极化性 97.202705 Å3
极化表面积 363.63 Å2 可自由旋转的化学键 34 
里宾斯基五规则 false  Acid pKa 0.8207477 
质子受体 17  质子供体
LogD (pH = 5.5) -3.8821566  LogD (pH = 7.4) -5.4984636 
Log P 0.72047806 

分子性质

分子性质

安全信息 产品相关信息 生物活性(PubChem)
德国WGK号
3 expand 查看数据来源
个人保护装置
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand 查看数据来源
保存温度
-20°C expand 查看数据来源
纯度
≥85% expand 查看数据来源

详细说明

详细说明

Sigma Aldrich Sigma Aldrich
Sigma Aldrich -  L9754 external link
Biochem/physiol Actions
Coenzyme A functions as an acyl group carrier, acetyl-CoA. Linoleoyl coenzyme A is a substrate used to study the specificity and kinetics of mitochondrial linoleoyl-coenzyme monolysocardiolipin acyltransferase-1 (MLCL AT-1) and acyl-CoA: lysophosphatidylcholine acyltransferase (LPCAT).
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. L9754.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

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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