Name: 18:1-6:0 Biotin PI(3,5)P2 ammonium)
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT220773677
Cas No:
常用名:18:1-6:0 Biotin PI(3,5)P2 ammonium)
常用名:18:1-6:0 Biotin PI(3,5)P2 ammonium)
IUPAC:triammonium (1S,2R,3S,4R,5R,6S)-3-({[(2R)-2-[(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}hexanoyl)oxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-5-(hydrogen phosphonatooxy)-2,4,6-trihydroxycyclohexyl phosphate
IUPAC:triammonium (1S,2R,3S,4R,5R,6S)-3-({[(2R)-2-[(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}hexanoyl)oxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-5-(hydrogen phosphonatooxy)-2,4,6-trihydroxycyclohexyl phosphate
InChI key:InChIKey=TXIALBRBPYNISB-RPEQWFAQSA-N

分子式:C43H87N6O21P3S
分子量:1149.17
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[NH4+].[NH4+].[NH4+].[H][C@]12CS[C@@H](CCCCC(=O)NCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(=O)O[C@@H]3[C@H](O)[C@H](OP(O)([O-])=O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]3O)[C@@]1([H])NC(=O)N2
SMILES:[NH4+].[NH4+].[NH4+].[H][C@]12CS[C@@H](CCCCC(=O)NCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(=O)O[C@@H]3[C@H](O)[C@H](OP(O)([O-])=O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]3O)[C@@]1([H])NC(=O)N2

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