![VIARUMACID_A;1-BETA,3-BETA,4-BETA-TRIHYDROXY-5-ALPHA-{[3-[4-[1-BETA-(6-O-(5-(E)-CAFFEOYLQUINIC_ACID)-BETA-D-GLUCOPYRANOSYL)-OXY]-](/api/spectrum/FAFfjLXEFmu/structure.png?h=300&w=458 "VIARUMACID_A;1-BETA,3-BETA,4-BETA-TRIHYDROXY-5-ALPHA-{[3-[4-[1-BETA-(6-O-(5-(E)-CAFFEOYLQUINIC_ACID)-BETA-D-GLUCOPYRANOSYL)-OXY]-")
| SpectraBase Compound ID | 8CZUjKkdzCz |
|---|---|
| InChI | InChI=1S/C38H44O22/c39-18-5-1-16(9-19(18)40)3-7-28(45)58-25-14-38(55,12-22(43)30(25)47)36(53)56-15-26-31(48)32(49)33(50)34(60-26)59-23-6-2-17(10-20(23)41)4-8-27(44)57-24-13-37(54,35(51)52)11-21(42)29(24)46/h1-10,21-22,24-26,29-34,39-43,46-50,54-55H,11-15H2,(H,51,52)/b7-3+,8-4+/t21-,22-,24-,25+,26+,29-,30-,31+,32-,33+,34+,37+,38+/m1/s1 |
| InChIKey | MEGCMHCHWAMJBV-ZLTKYOKPSA-N |
| Mol Weight | 852.7 g/mol |
| Molecular Formula | C38H44O22 |
| Exact Mass | 852.232423 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FAFfjLXEFmu |
|---|---|
| Name | VIARUMACID_A;1-BETA,3-BETA,4-BETA-TRIHYDROXY-5-ALPHA-{[3-[4-[1-BETA-(6-O-(5-(E)-CAFFEOYLQUINIC_ACID)-BETA-D-GLUCOPYRANOSYL)-OXY]- |
| Compound Number | 1 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C38H44O22 |
| InChI | InChI=1S/C38H44O22/c39-18-5-1-16(9-19(18)40)3-7-28(45)58-25-14-38(55,12-22(43)30(25)47)36(53)56-15-26-31(48)32(49)33(50)34(60-26)59-23-6-2-17(10-20(23)41)4-8-27(44)57-24-13-37(54,35(51)52)11-21(42)29(24)46/h1-10,21-22,24-26,29-34,39-43,46-50,54-55H,11-15H2,(H,51,52)/b7-3+,8-4+/t21-,22-,24-,25+,26+,29-,30-,31+,32-,33+,34+,37+,38+/m1/s1 |
| InChIKey | MEGCMHCHWAMJBV-ZLTKYOKPSA-N |
| Literature Reference Author | S.B.WU,R.S.MEYER,B.D.WHITAKER,A.LITT,E.J.KENNELLY |
| Literature Reference Citation | J.NAT.PROD.,75,2246(2012) |
| Literature Reference DOI | 10.1021/np300553t |
| Molecular Weight | 852.754 g/mol |
| Sample ID | 42109 |
| Solvent | CD3OD |