| SpectraBase Compound ID | 94RvQk6lCMU |
|---|---|
| InChI | InChI=1S/C42H64O16/c1-37(2)13-14-42(36(53)54)20(15-37)19-7-8-23-38(3)11-10-25(39(4,18-44)22(38)9-12-40(23,5)41(19,6)16-24(42)45)56-35-32(29(49)28(48)31(57-35)33(51)52)58-34-30(50)27(47)26(46)21(17-43)55-34/h7,18,20-32,34-35,43,45-50H,8-17H2,1-6H3,(H,51,52)(H,53,54)/t20?,21-,22?,23?,24-,25+,26+,27+,28+,29+,30-,31+,32-,34+,35-,38+,39+,40-,41-,42-/m1/s1 |
| InChIKey | MSSGJMKZJDPGIJ-XJXPFRRRSA-N |
| Mol Weight | 825.0 g/mol |
| Molecular Formula | C42H64O16 |
| Exact Mass | 824.419436 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9UbJtDRUPM0 |
|---|---|
| Name | QUILLAIC-ACID-3-O-[BETA-D-GALACTOPYRANOSYL-(1->2)-BETA-D-GLUCOPYRANOSIDURONIC-ACID] |
| Compound Number | 1 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C42H64O16 |
| InChI | InChI=1S/C42H64O16/c1-37(2)13-14-42(36(53)54)20(15-37)19-7-8-23-38(3)11-10-25(39(4,18-44)22(38)9-12-40(23,5)41(19,6)16-24(42)45)56-35-32(29(49)28(48)31(57-35)33(51)52)58-34-30(50)27(47)26(46)21(17-43)55-34/h7,18,20-32,34-35,43,45-50H,8-17H2,1-6H3,(H,51,52)(H,53,54)/t20?,21-,22?,23?,24-,25+,26+,27+,28+,29+,30-,31+,32-,34+,35-,38+,39+,40-,41-,42-/m1/s1 |
| InChIKey | MSSGJMKZJDPGIJ-XJXPFRRRSA-N |
| Literature Reference Author | S.GUO,L.KENNE,L.N.LUNDGREN,B.ROENNBERG,B.G.SUNDQUIST |
| Literature Reference Citation | PHYTOCHEM.,48,175(1998) |
| Literature Reference DOI | 10.1016/S0031-9422(97)00716-4 |
| Molecular Weight | 824.961 g/mol |
| Solvent | Unknown |
| Source File Reference | UWMS644 |