Fumonisin A1
HIT100037157
sdf文件结构编辑类似物检索
HIT ID: HIT100037157
Cas No: 117415-48-2
分子式: C36H61NO16
分子量: 763.875
常用名: Fumonisin A1
氢键受体数 (HBA): 14
氢键供体数 (HBD): 8
LogP: 1.74
IUPAC: (2S)-2-(2-{[(5R,6R,7S,9S,11R,16R,18S,19S)-6-{[(3S)-3,4-dicarboxybutanoyl]oxy}-19-acetamido-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid
IUPAC: (2S)-2-(2-{[(5R,6R,7S,9S,11R,16R,18S,19S)-6-{[(3S)-3,4-dicarboxybutanoyl]oxy}-19-acetamido-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid
SMILES: CCCC[C@@H](C)[C@@H](OC(=O)C[C@H](CC(O)=O)C(O)=O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)NC(C)=O)OC(=O)C[C@H](CC(O)=O)C(O)=O
SMILES: CCCC[C@@H](C)[C@@H](OC(=O)C[C@H](CC(O)=O)C(O)=O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)NC(C)=O)OC(=O)C[C@H](CC(O)=O)C(O)=O
InChI key: ADACAMXIRQREOB-ZODIVDNVSA-N
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