Chem
J-GLOBAL ID：200907021942947752   Nikkaji number：J2.176.588K

2-O,3-O-Phosphinico-4-O-[6-O-[2-O-[2-O-α-D-mannopyranosyl-6-O-[[2-(1-iminio-4-mercaptobutylamino)ethoxy]phosphonyl]-α-D-mannopyranosyl]-α-D-mannopyranosyl]-2-deoxy-α-D-glucopyranosyl]-L-myo-inositol

2-O,3-O-ホスフィニコ-4-O-[6-O-[2-O-[2-O-α-D-マンノピラノシル-6-O-[[2-(1-イミニオ-4-メルカプトブチルアミノ)エトキシ]ホスホニル]-α-D-マンノピラノシル]-α-D-マンノピラノシル]-2-デオキシ-α-D-グルコピラノシル]-L-myo-イノシトール
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： C36H65N[N+]O30P2S
Molecular formula furigana： C36-H65-N2-O30-P2-S
Molecular weight： 1099.910
InChI： InChI=1S/C36H64N2O30P2S/c37-16(2-1-5-71)38-3-4-58-69(53,54)59-10-15-21(45)25(49)32(65-34-28(52)22(46)19(43)12(7-39)61-34)36(63-15)66-31-24(48)20(44)13(8-40)62-35(31)57-9-14-18(42)11(41)6-17(60-14)64-29-26(50)23(47)27(51)30-33(29)68-70(55,56)67-30/h11-15,17-36,39-52,71H,1-10H2,(H2,37,38)(H,53,54)(H,55,56)/p+1/t11-,12-,13-,14-,15-,17-,18+,19-,20-,21-,22+,23+,24+,25+,26+,27-,28+,29-,30-,31+,32+,33+,34-,35+,36-/m1/s1
InChI key： PIEVVIRDVXBXDH-PSLRWZHESA-O
SMILES： OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)OCCNC(=[NH2+])CCCS)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@@H](C[C@@H](O)[C@@H]2O)O[C@H]2[C@@H]3OP(=O)(O)O[C@@H]3[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
Systematic name  (3)：
  • 2-O,3-O-ホスフィニコ-4-O-[6-O-[2-O-[2-O-α-D-マンノピラノシル-6-O-[[2-(1-イミニオ-4-メルカプトブチルアミノ)エトキシ]ホスホニル]-α-D-マンノピラノシル]-α-D-マンノピラノシル]-2-デオキシ-α-D-グルコピラノシル]-L-myo-イノシトール
  • {[(2R,3S,4S,5S,6R)-6-{[(2S,3S,4S,5S,6R)-2-{[(2R,3S,4R,6R)-6-{[(3aS,4R,5S,6S,7R,7aR)-2,5,6,7-テトラヒドロキシ-2-オキソ-ヘキサヒドロ-2H-1,3,2λ5-ベンゾジオキサホスホール-4-イル]オキシ}-3,4-ジヒドロキシオキサン-2-イル]メトキシ}-4,5-ジヒドロキシ-6-(ヒドロキシメチル)オキサン-3-イル]オキシ}-3,4-ジヒドロキシ-5-{[(2R,3S,4S,5S,6R)-3,4,5-トリヒドロキシ-6-(ヒドロキシメチル)オキサン-2-イル]オキシ}オキサン-2-イル]メトキシ}({2-[(1-イミニウミル-4-スルファニルブチル)アミノ]エトキシ})ホスフィン酸
  • {[(2R,3S,4S,5S,6R)-6-{[(2S,3S,4S,5S,6R)-2-{[(2R,3S,4R,6R)-6-{[(3aS,4R,5S,6S,7R,7aR)-2,5,6,7-tetrahydroxy-2-oxo-hexahydro-2H-1,3,2λ5-benzodioxaphosphol-4-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxy-5-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}({2-[(1-iminiumyl-4-sulfanylbutyl)amino]ethoxy})phosphinic acid
Other name (1)：
  • 2-O,3-O-Phosphinico-4-O-[6-O-[2-O-[2-O-α-D-mannopyranosyl-6-O-[[2-(1-iminio-4-mercaptobutylamino)ethoxy]phosphonyl]-α-D-mannopyranosyl]-α-D-mannopyranosyl]-2-deoxy-α-D-glucopyranosyl]-L-myo-inositol
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