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ScientificNameLabel
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More Details :
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| Names & Synonyms: |
3-[[(3S,4S,6S)-6-[3-[(2S,5S)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-chromenylium-5-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3-oxo-propanoic acid , 3-[[(3S,4S,6S)-6-[[3-[[(2S,5S)-6-[(2-carboxy-1-oxoethoxy)methyl]-3,4,5-trihydroxy-2-oxanyl]oxy]-2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzopyrylium-5-yl]oxy]-3,4,5-trihydroxy-2-oxanyl]methoxy]-3-oxopropanoic acid , 3-[[(3S,4S,6S)-6-[3-[(2S,5S)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid , 3-[[(3S,4S,6S)-6-[2-[3,4-bis(oxidanyl)phenyl]-7-oxidanyl-3-[(2S,5S)-3,4,5-tris(oxidanyl)-6-[(3-oxidanyl-3-oxidanylidene-propanoyl)oxymethyl]oxan-2-yl]oxy-chromenylium-5-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]-3-oxidanylidene-propanoic acid , 3-[[(3S,4S,6S)-6-[[3-[(2S,5S)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzopyrylium-5-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3-keto-propionic acid
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| Smiles: |
OC(=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@@H]2O)O)O)c([o+]3)c2ccc(c(c2)O)O)[C@H]([C@H]([C@@H]1O)O)O
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| InChi : |
InChI=1S/C33H34O22/c34-12-4-16-13(17(5-12)52-32-29(47)27(45)25(43)19(54-32)9-49-23(41)7-21(37)38)6-18(31(51-16)11-1-2-14(35)15(36)3-11)53-33-30(48)28(46)26(44)20(55-33)10-50-24(42)8-22(39)40/h1-6,19-20,25-30,32-33,43-48H,7-10H2,(H4-,34,35,36,37,38,39,40)/p+1/t19-,20-,25-,26-,27+,28+,29+,30+,32-,33-/m1/s1
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| InChi Key : |
InChIKey=JFTFPQIIDDVGKK-HXHMWGBESA-O
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| PubChem ID : |
44256761
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| Rotatable bond count : |
15
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Rule of five : |
3
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| Hydrogen bond acceptor count : |
22
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Ionization potential : |
11.470000
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| Hydrogen bond donor count : |
11
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Electric dipole moment : |
4.046
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| XLogP : |
0
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VDW volume : |
0
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| Molecular weight : |
783.161998
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HOMO-LUMO gap : |
6.522000
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| Refrences & Litretures: |
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