Name: Betanin
Rating: 5 (10 reviews)

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sdf 文件

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类似物检索

HIT ID:HIT212723664
Cas No:7659-95-2
常用名:Betanin
别名:甜菜红, Phytolaccanin, Betanine, Beetroot Red
别名:甜菜红, Phytolaccanin, Betanine, Beetroot Red
IUPAC:(2S)-4-{2-[(2S)-2-carboxy-6-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-indol-1-yl]ethenyl}-2,3-dihydropyridine-2,6-dicarboxylic acid
IUPAC:(2S)-4-{2-[(2S)-2-carboxy-6-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-indol-1-yl]ethenyl}-2,3-dihydropyridine-2,6-dicarboxylic acid
InChI key:CTMLKIKAUFEMLE-FMOSSLLZSA-N

分子式:C24H26N2O13
分子量:550.473
氢键供体数 (HBD):8
氢键受体数 (HBA):15
LogP:-1.4741222
SMILES:OC[C@H]1O[C@@H](Oc2cc3C[C@H](N(C=CC4=CC(=N[C@@H](C4)C(O)=O)C(O)=O)c3cc2O)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O |w:12.11,c:16,t:14|
SMILES:OC[C@H]1O[C@@H](Oc2cc3C[C@H](N(C=CC4=CC(=N[C@@H](C4)C(O)=O)C(O)=O)c3cc2O)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O |w:12.11,c:16,t:14|

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