![3-Deoxy-5,8-bis{o-[(2E)-3-8(3,4-dihydroxyphenyl)-1-oxoprop-2-en-1yl]}-beta-D-gluco-oct-2-ulopyranosonosyl 3-deoxy-4,8-bis{o-[(2E)-3-(3,4-dihydroxyphenyl)1-oxoprop-2-en-1-yl]}-beta-D-gluco-oct-2-ulopyranosidonic acid](/api/spectrum/3QNmWWKqwr/structure.png?h=300&w=458 "3-Deoxy-5,8-bis{o-[(2E)-3-8(3,4-dihydroxyphenyl)-1-oxoprop-2-en-1yl]}-beta-D-gluco-oct-2-ulopyranosonosyl 3-deoxy-4,8-bis{o-[(2E)-3-(3,4-dihydroxyphenyl)1-oxoprop-2-en-1-yl]}-beta-D-gluco-oct-2-ulopyranosidonic acid")
| SpectraBase Compound ID | A0UQb3QRHh7 |
|---|---|
| InChI | InChI=1S/C52H50O27/c53-29-9-1-25(17-33(29)57)5-13-41(64)73-23-38(62)46-45(68)40(75-43(66)15-7-27-3-11-31(55)35(59)19-27)22-52(77-46,50(71)72)79-51(49(69)70)21-37(61)47(76-44(67)16-8-28-4-12-32(56)36(60)20-28)48(78-51)39(63)24-74-42(65)14-6-26-2-10-30(54)34(58)18-26/h1-20,37-40,45-48,53-63,68H,21-24H2,(H,69,70)(H,71,72)/b13-5+,14-6+,15-7+,16-8+/t37-,38?,39?,40-,45+,46-,47+,48-,51-,52-/m1/s1 |
| InChIKey | GSOGCNCGDBJIJX-IHJXHNPVSA-N |
| Mol Weight | 1106.9 g/mol |
| Molecular Formula | C52H50O27 |
| Exact Mass | 1106.253946 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3QNmWWKqwr |
|---|---|
| Name | 3-Deoxy-5,8-bis{o-[(2E)-3-8(3,4-dihydroxyphenyl)-1-oxoprop-2-en-1yl]}-beta-D-gluco-oct-2-ulopyranosonosyl 3-deoxy-4,8-bis{o-[(2E)-3-(3,4-dihydroxyphenyl)1-oxoprop-2-en-1-yl]}-beta-D-gluco-oct-2-ulopyranosidonic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1106.253946323 u |
| Formula | C52H50O27 |
| InChI | InChI=1S/C52H50O27/c53-29-9-1-25(17-33(29)57)5-13-41(64)73-23-38(62)46-45(68)40(75-43(66)15-7-27-3-11-31(55)35(59)19-27)22-52(77-46,50(71)72)79-51(49(69)70)21-37(61)47(76-44(67)16-8-28-4-12-32(56)36(60)20-28)48(78-51)39(63)24-74-42(65)14-6-26-2-10-30(54)34(58)18-26/h1-20,37-40,45-48,53-63,68H,21-24H2,(H,69,70)(H,71,72)/b13-5+,14-6+,15-7+,16-8+/t37-,38?,39?,40-,45+,46-,47+,48-,51-,52-/m1/s1 |
| InChIKey | GSOGCNCGDBJIJX-IHJXHNPVSA-N |
| Molecular Weight | 1106.945 g/mol |
| SMILES | C(\C=C\C=1C=CC(O)=C(O)C1)(O[C@]1([C@@](C[C@@](O[C@@]1(C(O)COC(=O)\C=C\C=1C=CC(=C(C1)O)O)[H])(O[C@@]1(O[C@@]([C@]([C@@](C1)(OC(=O)\C=C\C1=CC(=C(C=C1)O)O)[H])(O)[H])(C(COC(=O)\C=C\C1=CC(=C(C=C1)O)O)O)[H])C(=O)O)C(O)=O)(O)[H])[H])=O |