Glycochenodeoxycholic acid 3-glucuronide
HIT218848110
sdf文件结构编辑类似物检索
HIT ID: HIT218848110
Cas No: 79254-98-1
分子式: C32H51NO11
分子量: 625.756
常用名: Glycochenodeoxycholic acid 3-glucuronide
常用名: Glycochenodeoxycholic acid 3-glucuronide
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: (2S,3S,4S,5R,6R)-6-{[(1R,3aS,3bR,4R,5aR,7R,9aS,9bS,11aR)-1-[(2R)-4-[(carboxymethyl)carbamoyl]butan-2-yl]-4-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC: (2S,3S,4S,5R,6R)-6-{[(1R,3aS,3bR,4R,5aR,7R,9aS,9bS,11aR)-1-[(2R)-4-[(carboxymethyl)carbamoyl]butan-2-yl]-4-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@H](C)CCC(=O)NCC(O)=O
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@H](C)CCC(=O)NCC(O)=O
InChI key: ABFZMYIIUREPLL-ASWJIRIHSA-N
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