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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-(3-hydroxy-4-methoxy-phenyl)prop-2-enoyl]oxy-butanedioic acid , (2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(E)-3-(3-hydroxy-4-methoxyphenyl)-1-oxoprop-2-enoxy]butanedioic acid , (2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid , (2R,3S)-2-[[3,4-bis(oxidanyl)phenyl]methyl]-3-[(E)-3-(4-methoxy-3-oxidanyl-phenyl)prop-2-enoyl]oxy-2-oxidanyl-butanedioic acid , (2R,3S)-2-hydroxy-3-[(E)-3-(3-hydroxy-4-methoxy-phenyl)acryloyl]oxy-2-protocatechuyl-succinic acid
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| Smiles: |
COc1ccc(cc1O)/C=C/C(=O)O[C@@H]([C@@](C(=O)O)(Cc1ccc(c(c1)O)O)O)C(=O)O
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| InChi : |
InChI=1S/C21H20O11/c1-31-16-6-3-11(8-15(16)24)4-7-17(25)32-18(19(26)27)21(30,20(28)29)10-12-2-5-13(22)14(23)9-12/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=YVHLLZXSGPDXOA-ZHBFVYIWSA-N
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| PubChem ID : |
6449880
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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 : |
8.871762
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| Hydrogen bond donor count : |
6
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Electric dipole moment : |
3.848
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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 : |
7.805000
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| Herb list : |
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| Refrences & Litretures: |
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