| SpectraBase Compound ID | HA3op0KZqHk |
|---|---|
| InChI | InChI=1S/C57H94O11/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/h6,8,12,14,18,20-21,23,27,29,33,35,39,41,49,52-55,57,60-62H,3-5,7,9-11,13,15-17,19,22,24-26,28,30-32,34,36-38,40,42-48H2,1-2H3,(H,63,64)/b8-6-,14-12-,20-18-,23-21-,29-27-,35-33-,41-39- |
| InChIKey | CRJKZGVSXFTCEH-ABDZEMCLNA-N |
| Mol Weight | 955.4 g/mol |
| Molecular Formula | C57H94O11 |
| Exact Mass | 954.679614 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 6w2ZxnqCuRF |
|---|---|
| Name | DGGA 26:1_22:6 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglyceryl glucuronide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 954.679613836 u |
| Formula | C57H94O11 |
| InChI | InChI=1S/C57H94O11/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/h6,8,12,14,18,20-21,23,27,29,33,35,39,41,49,52-55,57,60-62H,3-5,7,9-11,13,15-17,19,22,24-26,28,30-32,34,36-38,40,42-48H2,1-2H3,(H,63,64)/b8-6-,14-12-,20-18-,23-21-,29-27-,35-33-,41-39- |
| InChIKey | CRJKZGVSXFTCEH-ABDZEMCLNA-N |
| Ion Polarity | P |
| 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+NH4]+ |
| SMILES | CCCCCCCCCC\C=C/CCCCCCCCCCCCCC(=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 |