| SpectraBase Compound ID | HWfvKokaMPR |
|---|---|
| InChI | InChI=1S/C61H95O12P.C6H15N/c1-44(2)23-14-24-45(3)25-15-26-46(4)27-16-28-47(5)29-17-30-48(6)31-18-32-49(7)33-19-34-50(8)35-20-36-51(9)37-21-38-52(10)39-22-40-53(11)41-42-68-74(65,66)73-60-59-58(71-61(64)72-59)57(69-55(13)63)56(70-60)43-67-54(12)62;1-4-7(5-2)6-3/h23,25,27,29,31,33,35,37,39,41,56-60H,14-22,24,26,28,30,32,34,36,38,40,42-43H2,1-13H3,(H,65,66);4-6H2,1-3H3/b45-25+,46-27+,47-29+,48-31-,49-33-,50-35-,51-37-,52-39-,53-41-;/t56-,57-,58+,59+,60+;/m1./s1 |
| InChIKey | ZNRRWXJPEZSEKF-OYLCIPEMSA-N |
| Mol Weight | 1152.6 g/mol |
| Molecular Formula | C67H110NO12P |
| Exact Mass | 1151.776565 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4WZOlEgx6mK |
|---|---|
| Name | 4,6-di-o-Acetyl-2,3-o-carbonyl-beta-D-mannopyranosylmoraprenylphosphate, triethylammonium salt |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1151.776564972 u |
| Formula | C67H110NO12P |
| InChI | InChI=1S/C61H95O12P.C6H15N/c1-44(2)23-14-24-45(3)25-15-26-46(4)27-16-28-47(5)29-17-30-48(6)31-18-32-49(7)33-19-34-50(8)35-20-36-51(9)37-21-38-52(10)39-22-40-53(11)41-42-68-74(65,66)73-60-59-58(71-61(64)72-59)57(69-55(13)63)56(70-60)43-67-54(12)62;1-4-7(5-2)6-3/h23,25,27,29,31,33,35,37,39,41,56-60H,14-22,24,26,28,30,32,34,36,38,40,42-43H2,1-13H3,(H,65,66);4-6H2,1-3H3/b45-25+,46-27+,47-29+,48-31-,49-33-,50-35-,51-37-,52-39-,53-41-;/t56-,57-,58+,59+,60+;/m1./s1 |
| InChIKey | ZNRRWXJPEZSEKF-OYLCIPEMSA-N |
| Molecular Weight | 1152.586 g/mol |
| SMILES | C([NH+](CC)CC)C.[C@]1(O[C@]([C@@]2([C@]([C@@]1(OC(C)=O)[H])(OC(O2)=O)[H])[H])(OP(=O)(OC\C=C/(CC\C=C\(C)CC\C=C\(C)CC\C=C\(C)CC\C=C\(C)CC\C=C\(C)CC\C=C/(C)CC\C=C/(C)CC\C=C/(C)CCC=C(C)C)C)[O-])[H])(COC(C)=O)[H] |