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ScientificNameLabel
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More Details :
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| Names & Synonyms: |
4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxybenzoic acid , 4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]benzoic acid , 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid , 4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxybenzoic acid , 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxybenzoic acid
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| Smiles: |
OC[C@H]1O[C@@H](Oc2ccc(cc2)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
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| InChi : |
InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-3-1-6(2-4-7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1
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| InChi Key : |
InChIKey=XSSDYIMYZONMBL-BZNQNGANSA-N
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| PubChem ID : |
440186
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| Rotatable bond count : |
4
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Rule of five : |
0
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| Hydrogen bond acceptor count : |
8
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Ionization potential : |
9.782466
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| Hydrogen bond donor count : |
5
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Electric dipole moment : |
4.103
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| XLogP : |
-1.038
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VDW volume : |
257.56732
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| Molecular weight : |
300.084517
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HOMO-LUMO gap : |
9.059000
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| Herb list : |
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| Refrences & Litretures: |
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