![RENIEROSIDE_A_2;1-O-BETA-D-GLUCOPYANOSYL-(2-S,3-R,4-E,8-E,10-E)-2-[(2'-R,17'-Z)-2'-HYDROXYHEXACOS-17'-ENOYLAMINO]-OCTADECA-4,8,10-TRIENE-1,3-DIOL](/api/spectrum/2KGA45jgqpX/structure.png?h=300&w=458 "RENIEROSIDE_A_2;1-O-BETA-D-GLUCOPYANOSYL-(2-S,3-R,4-E,8-E,10-E)-2-[(2'-R,17'-Z)-2'-HYDROXYHEXACOS-17'-ENOYLAMINO]-OCTADECA-4,8,10-TRIENE-1,3-DIOL")
| SpectraBase Compound ID | CAiWq54o4kF |
|---|---|
| InChI | InChI=1S/C50H91NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-44(54)49(58)51-42(41-59-50-48(57)47(56)46(55)45(40-52)60-50)43(53)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2/h16-18,26,28,30,36,38,42-48,50,52-57H,3-15,19-25,27,29,31-35,37,39-41H2,1-2H3,(H,51,58)/b18-17-,26-16+,30-28+,38-36+/t42-,43+,44-,45-,46-,47+,48-,50-/m0/s1 |
| InChIKey | HTMBNFLKHVHXND-URAACDQVSA-N |
| Mol Weight | 850.3 g/mol |
| Molecular Formula | C50H91NO9 |
| Exact Mass | 849.669384 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2KGA45jgqpX |
|---|---|
| Name | RENIEROSIDE_A_2;1-O-BETA-D-GLUCOPYANOSYL-(2-S,3-R,4-E,8-E,10-E)-2-[(2'-R,17'-Z)-2'-HYDROXYHEXACOS-17'-ENOYLAMINO]-OCTADECA-4,8,10-TRIENE-1,3-DIOL |
| Compound Number | 2 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C50H91NO9 |
| InChI | InChI=1S/C50H91NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-44(54)49(58)51-42(41-59-50-48(57)47(56)46(55)45(40-52)60-50)43(53)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2/h16-18,26,28,30,36,38,42-48,50,52-57H,3-15,19-25,27,29,31-35,37,39-41H2,1-2H3,(H,51,58)/b18-17-,26-16+,30-28+,38-36+/t42-,43+,44-,45-,46-,47+,48-,50-/m0/s1 |
| InChIKey | HTMBNFLKHVHXND-URAACDQVSA-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 | 850.274 g/mol |
| Sample ID | 31551 |
| Solvent | CD3OD |