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0SM

概要
表記:TRIMETHYL-[2-[[(2S,3S)-2-(OCTADECANOYLAMINO)-3-OXIDANYL-BUTOXY]-OXIDANYL-PHOSPHORYL]OXYETHYL]AZANIUM
別名:N-OCTADECANOYL-D-ERYTHRO-SPHINGOSYLPHOSPHORYLCHOLINE
組成式:C27 H58 N2 O6 P
電荷:1
化学式量:537.733 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01(4S,7S)-4-hydroxy-7-[(1S)-1-hydroxyethyl]-N,N,N-trimethyl-9-oxo-3,5-dioxa-8-aza-4-phosphahexacosan-1-aminium 4-oxide
OpenEye OEToolkits1.9.2trimethyl-[2-[[(2S,3S)-2-(octadecanoylamino)-3-oxidanyl-butoxy]-oxidanyl-phosphoryl]oxyethyl]azanium

化合物記述子(線形表記)

種別プログラムバージョン表記
SMILESACDLabs12.01O=P(OCC(NC(=O)CCCCCCCCCCCCCCCCC)C(O)C)(OCC[N+](C)(C)C)O
InChIInChI1.03InChI=1S/C27H57N2O6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(31)28-26(25(2)30)24-35-36(32,33)34-23-22-29(3,4)5/h25-26,30H,6-24H2,1-5H3,(H-,28,31,32,33)/p+1/t25-,26-/m0/s1
InChIKeyInChI1.03HJYAGZCWSLDECN-UIOOFZCWSA-O
SMILES_CANONICALCACTVS3.385CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[P](O)(=O)OCC[N+](C)(C)C)[C@H](C)O
SMILESCACTVS3.385CCCCCCCCCCCCCCCCCC(=O)N[CH](CO[P](O)(=O)OCC[N+](C)(C)C)[CH](C)O
SMILES_CANONICALOpenEye OEToolkits1.9.2CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](C)O
SMILESOpenEye OEToolkits1.9.2CCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(C)O

222415

件を2024-07-10に公開中

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