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PRD_002470

概要
名称:Agrocinopine A
組成式:C17 H31 O18 P
化学式量:554.391
分子種別:saccharide
ポリマー配列:FRU, GLC
非ポリマー要素:
BIRDクラス:Nutrient
PDB中の表現:branched
化合物の詳細:A member of the class of agrocinopines that consists of sucrose and L-arabinose units joined via a phosphodiester linkage between position 4F of sucrose and position 2 of arabinose.
表記:phosphodiester of sucrose and L-arabinose

プログラムバージョン表記
OpenEye OEToolkits2.0.7[(2~{R},3~{S},4~{S},5~{S})-2,5-bis(hydroxymethyl)-5-[(2~{R},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxolan-3-yl] [(2~{R},3~{R},4~{S},5~{S})-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate

化合物記述子(線形表記)

種別プログラムバージョン表記
SMILES_CANONICALCACTVS3.385OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O[P](O)(=O)O[C@H]3[C@H](O)OC[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
SMILESCACTVS3.385OC[CH]1O[CH](O[C]2(CO)O[CH](CO)[CH](O[P](O)(=O)O[CH]3[CH](O)OC[CH](O)[CH]3O)[CH]2O)[CH](O)[CH](O)[CH]1O
SMILES_CANONICALOpenEye OEToolkits2.0.7C1[C@@H]([C@@H]([C@H]([C@@H](O1)O)OP(=O)(O)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O[C@@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)O)O)O)CO)O)O
SMILESOpenEye OEToolkits2.0.7C1C(C(C(C(O1)O)OP(=O)(O)OC2C(OC(C2O)(CO)OC3C(C(C(C(O3)CO)O)O)O)CO)O)O

221051

件を2024-06-12に公開中

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