| SpectraBase Compound ID | 3GWFEI2GPMB |
|---|---|
| InChI | InChI=1S/C41H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-39-36(44)37(45)40(58-61(47,48)49)41(38(39)46)59-62(50,51)52/h33,36-41,44-46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/t33-,36-,37-,38+,39+,40+,41+/m1/s1 |
| InChIKey | HKWJHKSHEWVOSS-OMDJCSNQSA-N |
| Mol Weight | 971.0 g/mol |
| Molecular Formula | C41H81O19P3 |
| Exact Mass | 970.458491 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FcjzpuVSVoj |
|---|---|
| Name | Dipalmitoyl-L-alpha-phosphatidyl-D-myo-inositol-3,4-bisphosphate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 970.458491363 u |
| Formula | C41H81O19P3 |
| InChI | InChI=1S/C41H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-39-36(44)37(45)40(58-61(47,48)49)41(38(39)46)59-62(50,51)52/h33,36-41,44-46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/t33-,36-,37-,38+,39+,40+,41+/m1/s1 |
| InChIKey | HKWJHKSHEWVOSS-OMDJCSNQSA-N |
| Molecular Weight | 971.001 g/mol |
| Nominal Mass | 970 u |
| SMILES | [C@@]1(O)([C@@](OP(=O)(O)OC[C@](OC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC)[H])([C@@]([C@]([C@@]([C@]1(OP(=O)(O)O)[H])(OP(=O)(O)O)[H])(O)[H])(O)[H])[H])[H] |