| SpectraBase Compound ID | ASd83P8GHa4 |
|---|---|
| InChI | InChI=1S/C57H88O11/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-46-51(59)67-49(48-66-57-54(62)52(60)53(61)55(68-57)56(63)64)47-65-50(58)45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-24,27,29,33,35,39,41,49,52-55,57,60-62H,3-4,9-10,15-16,21-22,25-26,28,30-32,34,36-38,40,42-48H2,1-2H3,(H,63,64)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-23-,29-27-,35-33-,41-39- |
| InChIKey | WOHYCGAFSHIUGQ-IZQPCZFXNA-N |
| Mol Weight | 949.3 g/mol |
| Molecular Formula | C57H88O11 |
| Exact Mass | 948.632664 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | GZNNcantA4E |
|---|---|
| Name | DGGA 26:4_22:6 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglyceryl glucuronide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 948.632663643 u |
| Formula | C57H88O11 |
| InChI | InChI=1S/C57H88O11/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-46-51(59)67-49(48-66-57-54(62)52(60)53(61)55(68-57)56(63)64)47-65-50(58)45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-24,27,29,33,35,39,41,49,52-55,57,60-62H,3-4,9-10,15-16,21-22,25-26,28,30-32,34,36-38,40,42-48H2,1-2H3,(H,63,64)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-23-,29-27-,35-33-,41-39- |
| InChIKey | WOHYCGAFSHIUGQ-IZQPCZFXNA-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 | CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC(=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 |