| SpectraBase Compound ID | ENQBsoDF9XH |
|---|---|
| InChI | InChI=1S/C46H84O22P4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(48)64-38(36-62-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-63-72(60,61)68-43-41(49)44(65-69(51,52)53)46(67-71(57,58)59)45(42(43)50)66-70(54,55)56/h11,13,17,19,21,23,27,29,38,41-46,49-50H,3-10,12,14-16,18,20,22,24-26,28,30-37H2,1-2H3,(H,60,61)(H2,51,52,53)(H2,54,55,56)(H2,57,58,59)/b13-11-,19-17-,23-21-,29-27-/t38-,41-,42-,43-,44+,45-,46-/m1/s1 |
| InChIKey | VKSHSGRYKHBHMV-PCFWTCKJSA-N |
| Mol Weight | 1113.1 g/mol |
| Molecular Formula | C46H84O22P4 |
| Exact Mass | 1112.440472 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6yklPO2B2fZ |
|---|---|
| Name | 1D-1-o-(2-o-Arachidonoyl-1-o-stearoyl-sn-glycerol-3-o-phospho)-myo-inositol-3,4,5-trisphosphate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1112.440472315 u |
| Formula | C46H84O22P4 |
| InChI | InChI=1S/C46H84O22P4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(48)64-38(36-62-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-63-72(60,61)68-43-41(49)44(65-69(51,52)53)46(67-71(57,58)59)45(42(43)50)66-70(54,55)56/h11,13,17,19,21,23,27,29,38,41-46,49-50H,3-10,12,14-16,18,20,22,24-26,28,30-37H2,1-2H3,(H,60,61)(H2,51,52,53)(H2,54,55,56)(H2,57,58,59)/b13-11-,19-17-,23-21-,29-27-/t38-,41-,42-,43-,44+,45-,46-/m1/s1 |
| InChIKey | VKSHSGRYKHBHMV-PCFWTCKJSA-N |
| Molecular Weight | 1113.051 g/mol |
| Nominal Mass | 1112 u |
| SMILES | [C@]1(O)([C@](OP(=O)(O)OC[C@](OC(=O)CCC\C=C/C\C=C/C=C\C\C=C/CCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)[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] |