Chem
J-GLOBAL ID：200907003815199293   Nikkaji number：J1.477.603F

4-Fluorocinnamoyl-CoA

4-フルオロシンナモイルCoA
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C30H41FN7O17P3S
Molecular formula furigana： C30-H41-F-N7-O17-P3-S
Molecular weight： 915.670
InChI： InChI=1S/C30H41FN7O17P3S/c1-30(2,25(42)28(43)34-10-9-20(39)33-11-12-59-21(40)8-5-17-3-6-18(31)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)38-16-37-22-26(32)35-15-36-27(22)38/h3-8,15-16,19,23-25,29,41-42H,9-14H2,1-2H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b8-5+/t19-,23-,24-,25+,29-/m1/s1
InChI key： CIWJTFQOVQBEDN-MATMFAIHSA-N
SMILES： CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/c1ccc(F)cc1
Systematic name  (3)：
  • S-(4-フルオロ-trans-シンナモイル)補酵素A
  • {[(2R,3S,4R,5R)-5-(6-アミノ-9H-プリン-9-イル)-2-({[({[(3R)-3-({2-[(2-{[(2E)-3-(4-フルオロフェニル)プロパ-2-エノイル]スルファニル}エチル)カルバモイル]エチル}カルバモイル)-3-ヒドロキシ-2,2-ジメチルプロポキシ](ヒドロキシ)ホスホリル}オキシ)(ヒドロキシ)ホスホリル]オキシ}メチル)-4-ヒドロキシオキソラン-3-イル]オキシ}ホスホン酸
  • {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-({2-[(2-{[(2E)-3-(4-fluorophenyl)prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
Other name (3)：
  • S-(4-Fluoro-trans-cinnamoyl)coenzyme A
  • 4-フルオロシンナモイルCoA
  • 4-Fluorocinnamoyl-CoA
Thsaurus map：
Thesaurus Map

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