![OPHIADIACEREBrOSIDE_C;(2S,3R,4E,8E,10E)-1-(BETA-D-GLUCOPYRANOSYLOXY)-3-HYDROXY-2-[((R)-2-HYDROXYDOCOSANOYL)-AMINO]-9-METHYL-4,8,10-OCTADECATRIENE](/api/spectrum/6l0ajrbmJDF/structure.png?h=300&w=458 "OPHIADIACEREBrOSIDE_C;(2S,3R,4E,8E,10E)-1-(BETA-D-GLUCOPYRANOSYLOXY)-3-HYDROXY-2-[((R)-2-HYDROXYDOCOSANOYL)-AMINO]-9-METHYL-4,8,10-OCTADECATRIENE")
| SpectraBase Compound ID | AbmYhK4fEph |
|---|---|
| InChI | InChI=1S/C47H87NO9/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-21-22-24-26-30-35-41(51)46(55)48-39(37-56-47-45(54)44(53)43(52)42(36-49)57-47)40(50)34-31-27-29-33-38(3)32-28-25-23-11-9-7-5-2/h28,31-34,39-45,47,49-54H,4-27,29-30,35-37H2,1-3H3,(H,48,55)/b32-28+,34-31+,38-33+/t39?,40?,41?,42-,43-,44+,45-,47-/m0/s1 |
| InChIKey | ADGAACRDRIHEAW-NMMKBIFVSA-N |
| Mol Weight | 810.2 g/mol |
| Molecular Formula | C47H87NO9 |
| Exact Mass | 809.638083 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6l0ajrbmJDF |
|---|---|
| Name | OPHIADIACEREBrOSIDE_C;(2S,3R,4E,8E,10E)-1-(BETA-D-GLUCOPYRANOSYLOXY)-3-HYDROXY-2-[((R)-2-HYDROXYDOCOSANOYL)-AMINO]-9-METHYL-4,8,10-OCTADECATRIENE |
| Compound Number | 1 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C47H87NO9 |
| InChI | InChI=1S/C47H87NO9/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-21-22-24-26-30-35-41(51)46(55)48-39(37-56-47-45(54)44(53)43(52)42(36-49)57-47)40(50)34-31-27-29-33-38(3)32-28-25-23-11-9-7-5-2/h28,31-34,39-45,47,49-54H,4-27,29-30,35-37H2,1-3H3,(H,48,55)/b32-28+,34-31+,38-33+/t39?,40?,41?,42-,43-,44+,45-,47-/m0/s1 |
| InChIKey | ADGAACRDRIHEAW-NMMKBIFVSA-N |
| Literature Reference Author | W.JIN,K.L.RINEHART,E.A.JARES-ERIJMAN |
| Literature Reference Citation | J.ORG.CHEM.,59,144(1994) |
| Literature Reference DOI | 10.1021/jo00080a023 |
| Molecular Weight | 810.209 g/mol |
| Solvent | CDCl3:CD3OD=1:2 |
| Source File Reference | UWMZ1600 |