Chem
J-GLOBAL ID：200907045562308370   Nikkaji number：J1.879.107B

2,4a-13C-FMN

(2,4a-13C2)リボフラビン5′-(二りん酸β-5′-アデノシル)
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： C25[13C]2H33N9O15P2
Molecular formula furigana： C27-H33-N9-O15-P2
Molecular weight： 787.541
InChI： InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1/i18+1,27+1
InChI key： VWWQXMAJTJZDQX-VEPVCBBZSA-N
SMILES： Cc1cc2n[13c]3c(n[13c](=O)[nH]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2cc1C
Systematic name  (3)：
  • (2,4a-13C2)リボフラビン5′-(二りん酸β-5′-アデノシル)
  • {[(2R,3S,4R,5R)-5-(6-アミノ-9H-プリン-9-イル)-3,4-ジヒドロキシオキソラン-2-イル]メトキシ}[({[(2R,3S,4S)-5-[7,8-ジメチル-2,4-ジオキソ(2,4a-13C2)-2H,3H,4H,10H-ベンゾ[g]プテリジン-10-イル]-2,3,4-トリヒドロキシペンチル]オキシ}(ヒドロキシ)ホスホリル)オキシ]ホスフィン酸
  • {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(2R,3S,4S)-5-[7,8-dimethyl-2,4-dioxo(2,4a-13C2)-2H,3H,4H,10H-benzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid
Other name (2)：
  • (2,4a-13C2)Riboflavin 5′-(diphosphoric acid β-5′-adenosyl) ester
  • 2,4a-13C-FMN
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