Chem
J-GLOBAL ID:200907019786613437   Nikkaji number:J641.607A

Feruloyl coenzyme A

フェルロイル補酵素A
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: C31H44N7O19P3S
Molecular formula furigana: C31-H44-N7-O19-P3-S
Molecular weight: 943.700
InChI: InChI=1S/C31H44N7O19P3S/c1-31(2,26(43)29(44)34-9-8-21(40)33-10-11-61-22(41)7-5-17-4-6-18(39)19(12-17)52-3)14-54-60(50,51)57-59(48,49)53-13-20-25(56-58(45,46)47)24(42)30(55-20)38-16-37-23-27(32)35-15-36-28(23)38/h4-7,12,15-16,20,24-26,30,39,42-43H,8-11,13-14H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t20-,24-,25-,26+,30-/m1/s1
InChI key: GBXZVJQQDAJGSO-HSJNEKGZSA-N
SMILES: COc1cc(C=CC(=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
Systematic name  (3):
  • アデノシン3′-りん酸5′-[二りん酸β-[(R)-3-ヒドロキシ-4-[[3-[[2-[[3-(3-メトキシ-4-ヒドロキシフェニル)プロペノイル]チオ]エチル]アミノ]-3-オキソプロピル]アミノ]-2,2-ジメチル-4-オキソブチル]]
  • {[(2R,3S,4R,5R)-5-(6-アミノ-9H-プリン-9-イル)-4-ヒドロキシ-2-({[ヒドロキシ({ヒドロキシ[(3R)-3-ヒドロキシ-3-({2-[(2-{[3-(4-ヒドロキシ-3-メトキシフェニル)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)-2,2-ジメチルプロポキシ]ホスホリル}オキシ)ホスホリル]オキシ}メチル)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)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-({2-[(2-{[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
Other name (2):
  • フェルロイル補酵素A
  • Feruloyl coenzyme A
KEGG COMPOUND: C00406
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