| SpectraBase Compound ID | CqWWfY2srjU |
|---|---|
| InChI | InChI=1S/C41H82O22P4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)57-31-33(59-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-58-67(55,56)63-38-36(44)39(60-64(46,47)48)41(62-66(52,53)54)40(37(38)45)61-65(49,50)51/h33,36-41,44-45H,3-32H2,1-2H3,(H,55,56)(H2,46,47,48)(H2,49,50,51)(H2,52,53,54)/t33-,36-,37-,38-,39+,40-,41-/m1/s1 |
| InChIKey | ZSZXYWFCIKKZBT-ZKEAXKCJSA-N |
| Mol Weight | 1051.0 g/mol |
| Molecular Formula | C41H82O22P4 |
| Exact Mass | 1050.424822 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2KQbMIWWbSM |
|---|---|
| Name | Dipalmitoyl-L-alpha-phosphatidyl-D-myo-inositol-3,4,5-trisphosphate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1050.424822250 u |
| Formula | C41H82O22P4 |
| InChI | InChI=1S/C41H82O22P4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)57-31-33(59-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-58-67(55,56)63-38-36(44)39(60-64(46,47)48)41(62-66(52,53)54)40(37(38)45)61-65(49,50)51/h33,36-41,44-45H,3-32H2,1-2H3,(H,55,56)(H2,46,47,48)(H2,49,50,51)(H2,52,53,54)/t33-,36-,37-,38-,39+,40-,41-/m1/s1 |
| InChIKey | ZSZXYWFCIKKZBT-ZKEAXKCJSA-N |
| Molecular Weight | 1050.980 g/mol |
| Nominal Mass | 1050 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])(OP(=O)(O)O)[H])(O)[H])[H])[H] |