| SpectraBase Compound ID | I8ADM6zduls |
|---|---|
| InChI | InChI=1S/C55H88O11/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-49(57)65-47(46-64-55-52(60)50(58)51(59)53(66-55)54(61)62)45-63-48(56)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14-15,17-18,20-21,23,25,27,31,33,37,39,47,50-53,55,58-60H,3-5,7,9-11,13,16,19,22,24,26,28-30,32,34-36,38,40-46H2,1-2H3,(H,61,62)/b8-6-,14-12-,17-15-,20-18-,23-21-,27-25-,33-31-,39-37- |
| InChIKey | OPBNBVVXJUWHKN-CNPUMOFRNA-N |
| Mol Weight | 925.3 g/mol |
| Molecular Formula | C55H88O11 |
| Exact Mass | 924.632664 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 2fEOU265UE6 |
|---|---|
| Name | DGGA 24:2_22:6 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglyceryl glucuronide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 924.632663643 u |
| Formula | C55H88O11 |
| InChI | InChI=1S/C55H88O11/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-49(57)65-47(46-64-55-52(60)50(58)51(59)53(66-55)54(61)62)45-63-48(56)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14-15,17-18,20-21,23,25,27,31,33,37,39,47,50-53,55,58-60H,3-5,7,9-11,13,16,19,22,24,26,28-30,32,34-36,38,40-46H2,1-2H3,(H,61,62)/b8-6-,14-12-,17-15-,20-18-,23-21-,27-25-,33-31-,39-37- |
| InChIKey | OPBNBVVXJUWHKN-CNPUMOFRNA-N |
| Ion Polarity | N |
| Literature Reference | Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI | https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion | [M-H]- |
| SMILES | CCCCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC(COC1OC(C(O)C(O)C1O)C(O)=O)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |