Name: trans-Feruloyl-CoA
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT220773773
Cas No:142185-30-6
常用名:trans-Feruloyl-CoA
别名:trans-Feruloyl-coenzyme A, Coenzyme A,S-[3-(4-hydroxy-3-methoxyphenyl)-2-propenoate],(E)-
别名:trans-Feruloyl-coenzyme A, Coenzyme A,S-[3-(4-hydroxy-3-methoxyphenyl)-2-propenoate],(E)-
IUPAC:{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-({2-[(2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
IUPAC:{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-({2-[(2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
InChI key:InChIKey=GBXZVJQQDAJGSO-NBXNMEGSSA-N

分子式:C31H44N7O19P3S
分子量:943.7
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:COc1cc(\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)ccc1O
SMILES:COc1cc(\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)ccc1O

trans-Feruloyl-CoA (Coenzyme A, S-[3-(4-hydroxy-3-methoxyphenyl)-2-propenoate], (E)-) 是 Coenzyme A 的一种衍生物。

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