Chem
J-GLOBAL ID：200907083057323372   Nikkaji number：J2.176.586D

3-O-[(6-Mercaptohexyloxy)phosphonyl]-4-O-[2-ammonio-4-O-[6-O-[2-O-[6-O-[(2-ammonioethoxy)phosphonyl]-α-D-mannopyranosyl]-α-D-mannopyranosyl]-α-D-mannopyranosyl]-2-deoxy-α-D-glucopyranosyl]-L-myo-inositol

3-O-[(6-メルカプトヘキシルオキシ)ホスホニル]-4-O-[2-アンモニオ-4-O-[6-O-[2-O-[6-O-[(2-アンモニオエトキシ)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]-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： C38H74[N+]2O31P2S
Molecular formula furigana： C38-H74-N2-O31-P2-S
Molecular weight： 1149.000
InChI： InChI=1S/C38H72N2O31P2S/c39-5-7-62-72(56,57)63-12-16-20(45)23(48)30(55)37(67-16)70-34-26(51)18(43)13(9-41)64-38(34)60-11-15-19(44)22(47)29(54)36(66-15)68-31-14(10-42)65-35(17(40)21(31)46)69-32-27(52)24(49)25(50)28(53)33(32)71-73(58,59)61-6-3-1-2-4-8-74/h13-38,41-55,74H,1-12,39-40H2,(H,56,57)(H,58,59)/p+2/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,26+,27+,28-,29+,30+,31-,32-,33-,34+,35-,36-,37-,38+/m1/s1
InChI key： VBSCDZJTKSNLDU-SCKWAZNNSA-P
SMILES： [NH3+]CCOP(=O)(O)OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H]([NH3+])[C@@H](O[C@@H]4[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]4OP(=O)(O)OCCCCCCS)O[C@@H]3CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
Systematic name  (3)：
  • 3-O-[(6-メルカプトヘキシルオキシ)ホスホニル]-4-O-[2-アンモニオ-4-O-[6-O-[2-O-[6-O-[(2-アンモニオエトキシ)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]-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,3R,4R,5S,6R)-5-{[(2R,3S,4S,5S,6R)-6-({[(2S,3S,4S,5S,6R)-3-{[(2R,3S,4S,5S,6R)-6-({[(2-アザニウミルエトキシ)(ヒドロキシ)ホスホリル]オキシ}メチル)-3,4,5-トリヒドロキシオキサン-2-イル]オキシ}-4,5-ジヒドロキシ-6-(ヒドロキシメチル)オキサン-2-イル]オキシ}メチル)-3,4,5-トリヒドロキシオキサン-2-イル]オキシ}-4-ヒドロキシ-6-(ヒドロキシメチル)-2-{[(1R,2S,3R,4R,5R,6R)-2,3,4,5-テトラヒドロキシ-6-({ヒドロキシ[(6-スルファニルヘキシル)オキシ]ホスホリル}オキシ)シクロヘキシル]オキシ}オキサン-3-アミニウム
  • (2R,3R,4R,5S,6R)-5-{[(2R,3S,4S,5S,6R)-6-({[(2S,3S,4S,5S,6R)-3-{[(2R,3S,4S,5S,6R)-6-({[(2-azaniumylethoxy)(hydroxy)phosphoryl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-{[(1R,2S,3R,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-({hydroxy[(6-sulfanylhexyl)oxy]phosphoryl}oxy)cyclohexyl]oxy}oxan-3-aminium
Other name (1)：
  • 3-O-[(6-Mercaptohexyloxy)phosphonyl]-4-O-[2-ammonio-4-O-[6-O-[2-O-[6-O-[(2-ammonioethoxy)phosphonyl]-α-D-mannopyranosyl]-α-D-mannopyranosyl]-α-D-mannopyranosyl]-2-deoxy-α-D-glucopyranosyl]-L-myo-inositol
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