![RENIEROSIDE_A_3;1-O-BETA-D-GLUCOPYANOSYL-(2-S,3-R,4-E,8-E,10-E)-2-[(2'-R,16'-Z)-2'-HYDROXYPENTACOS-16'-ENOYLAMINO]-OCTADECA-4,8,10-TRIENE-1,3-DIOL](/api/spectrum/2Ew8Xjw19eV/structure.png?h=300&w=458 "RENIEROSIDE_A_3;1-O-BETA-D-GLUCOPYANOSYL-(2-S,3-R,4-E,8-E,10-E)-2-[(2'-R,16'-Z)-2'-HYDROXYPENTACOS-16'-ENOYLAMINO]-OCTADECA-4,8,10-TRIENE-1,3-DIOL")
| SpectraBase Compound ID | 2vzW0nmyJNZ |
|---|---|
| InChI | InChI=1S/C49H89NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-43(53)48(57)50-41(40-58-49-47(56)46(55)45(54)44(39-51)59-49)42(52)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h16-18,25,27,29,35,37,41-47,49,51-56H,3-15,19-24,26,28,30-34,36,38-40H2,1-2H3,(H,50,57)/b18-17-,25-16+,29-27+,37-35+/t41-,42+,43-,44-,45-,46+,47-,49-/m0/s1 |
| InChIKey | BMKPZYPJRFUPQE-DMNSCBJESA-N |
| Mol Weight | 836.2 g/mol |
| Molecular Formula | C49H89NO9 |
| Exact Mass | 835.653733 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2Ew8Xjw19eV |
|---|---|
| Name | RENIEROSIDE_A_3;1-O-BETA-D-GLUCOPYANOSYL-(2-S,3-R,4-E,8-E,10-E)-2-[(2'-R,16'-Z)-2'-HYDROXYPENTACOS-16'-ENOYLAMINO]-OCTADECA-4,8,10-TRIENE-1,3-DIOL |
| Compound Number | 3 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C49H89NO9 |
| InChI | InChI=1S/C49H89NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-43(53)48(57)50-41(40-58-49-47(56)46(55)45(54)44(39-51)59-49)42(52)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h16-18,25,27,29,35,37,41-47,49,51-56H,3-15,19-24,26,28,30-34,36,38-40H2,1-2H3,(H,50,57)/b18-17-,25-16+,29-27+,37-35+/t41-,42+,43-,44-,45-,46+,47-,49-/m0/s1 |
| InChIKey | BMKPZYPJRFUPQE-DMNSCBJESA-N |
| Literature Reference Author | T.A.MANSOOR,P.B.SHINDE,X.LUO,J.HONG,C.O.LEE,C.J.SIM,B.W.SON, J.H.JUNG |
| Literature Reference Citation | J.NAT.PROD.,70,1481(2007) |
| Literature Reference DOI | 10.1021/np070078u |
| Molecular Weight | 836.247 g/mol |
| Sample ID | 31552 |
| Solvent | CD3OD |