| SpectraBase Compound ID | BiTGZm2WzCM |
|---|---|
| InChI | InChI=1S/C48H94NO15P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-59-38-41(60-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)39-63-65(57,58)62-35-34-61-48(47(55)56)36-42(52)44(49-40(3)51)46(64-48)45(54)43(53)37-50/h41-46,50,52-54H,4-39H2,1-3H3,(H,49,51)(H,55,56)(H,57,58)/p-1/t41?,42-,43+,44+,45+,46-,48+/m0/s1 |
| InChIKey | QTVAVLDXGVBLCQ-MHBXVADASA-M |
| Mol Weight | 955.2 g/mol |
| Molecular Formula | C48H93NO15P |
| Exact Mass | 954.628283 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2a4grURVlsr |
|---|---|
| Name | (Glycolyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-2-nonulopyranosyl)-1,2-dihexadecyl-glycero-3-phosphate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 954.628283282 u |
| Formula | C48H93NO15P |
| InChI | InChI=1S/C48H94NO15P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-59-38-41(60-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)39-63-65(57,58)62-35-34-61-48(47(55)56)36-42(52)44(49-40(3)51)46(64-48)45(54)43(53)37-50/h41-46,50,52-54H,4-39H2,1-3H3,(H,49,51)(H,55,56)(H,57,58)/p-1/t41?,42-,43+,44+,45+,46-,48+/m0/s1 |
| InChIKey | QTVAVLDXGVBLCQ-MHBXVADASA-M |
| Molecular Weight | 955.238 g/mol |
| SMILES | C(OCC(OCCCCCCCCCCCCCCCC)COP(=O)([O-])OCCO[C@@]1(C[C@@]([C@]([C@](O1)([C@@]([C@@](CO)(O)[H])(O)[H])[H])(NC(=O)C)[H])(O)[H])C(=O)O)CCCCCCCCCCCCCCC |