Name: Gymnemic acid I
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214313960
Cas No:122168-40-5
常用名:Gymnemic acid I
别名:匙羹藤酸 I, Gymnemic acid I, (+)-, (+)-Gymnemic acid I
别名:匙羹藤酸 I, Gymnemic acid I, (+)-, (+)-Gymnemic acid I
IUPAC:(2S,3S,4S,5R,6R)-6-{[(3S,4R,4aR,6aR,6bS,8S,8aR,9R,10R,12aS,14aR,14bR)-8a-[(acetyloxy)methyl]-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC:(2S,3S,4S,5R,6R)-6-{[(3S,4R,4aR,6aR,6bS,8S,8aR,9R,10R,12aS,14aR,14bR)-8a-[(acetyloxy)methyl]-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI key:VEFSVJGWJQPWFS-ZXKKMYOJSA-N

分子式:C43H66O14
分子量:806.987
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12CC(C)(C)[C@@H](OC(=O)C(\C)=C\C)[C@H](O)[C@]1(COC(C)=O)[C@@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C |t:29|
SMILES:[H][C@@]12CC(C)(C)[C@@H](OC(=O)C(\C)=C\C)[C@H](O)[C@]1(COC(C)=O)[C@@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C |t:29|

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