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ScientificNameLabel
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More Details :
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| Names & Synonyms: |
(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxy-butanedioic acid , (2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxoprop-2-enoxy]butanedioic acid , (2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid , (2R,3S)-2-[[3,4-bis(oxidanyl)phenyl]methyl]-3-[(E)-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoyl]oxy-2-oxidanyl-butanedioic acid , (2R,3S)-2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxy-phenyl)acryloyl]oxy-2-protocatechuyl-succinic acid
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| Smiles: |
COc1cc(/C=C/C(=O)O[C@@H]([C@@](C(=O)O)(Cc2ccc(c(c2)O)O)O)C(=O)O)ccc1O
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| InChi : |
InChI=1S/C21H20O11/c1-31-16-9-11(2-6-14(16)23)4-7-17(25)32-18(19(26)27)21(30,20(28)29)10-12-3-5-13(22)15(24)8-12/h2-9,18,22-24,30H,10H2,1H3,(H,26,27)(H,28,29)/b7-4+/t18-,21-/m1/s1
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| InChi Key : |
InChIKey=LIJMMUDJSMCVDJ-ZHBFVYIWSA-N
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| PubChem ID : |
6449879
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| Rotatable bond count : |
10
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Rule of five : |
2
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| Hydrogen bond acceptor count : |
11
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Ionization potential : |
8.876051
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| Hydrogen bond donor count : |
6
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Electric dipole moment : |
3.330
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| XLogP : |
-0.067
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VDW volume : |
395.587125
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| Molecular weight : |
448.100561
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HOMO-LUMO gap : |
7.825000
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| Herb list : |
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| Refrences & Litretures: |
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