| SpectraBase Compound ID | 4adY0sVkNGm |
|---|---|
| InChI | InChI=1S/C71H110O12/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-39-42-45-48-51-54-57-63(72)79-60-62(81-64(73)58-55-52-49-46-43-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2)61-80-71-69(67(76)66(75)68(83-71)70(77)78)82-65(74)59-56-53-50-47-44-40-36-27-24-21-18-15-12-9-6-3/h7-8,10-11,16-17,19-20,25-29,32-36,39,41-43,48,51,62,66-69,71,75-76H,4-6,9,12-15,18,21-24,30-31,37-38,40,44-47,49-50,52-61H2,1-3H3,(H,77,78)/b10-7-,11-8-,19-16-,20-17-,28-25-,29-26-,34-32-,35-33-,36-27-,42-39-,43-41-,51-48- |
| InChIKey | CXSBCSGNXAJAJH-MZAGKLOXNA-N |
| Mol Weight | 1155.6 g/mol |
| Molecular Formula | C71H110O12 |
| Exact Mass | 1154.799729 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 62cO7dtnXp4 |
|---|---|
| Name | ADGGA 18:1_22:5_22:6 |
| Classification | Glycerolipids [GL] |
| Comments | Acyl diacylglyceryl glucuronide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1154.799728970 u |
| Formula | C71H110O12 |
| InChI | InChI=1S/C71H110O12/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-39-42-45-48-51-54-57-63(72)79-60-62(81-64(73)58-55-52-49-46-43-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2)61-80-71-69(67(76)66(75)68(83-71)70(77)78)82-65(74)59-56-53-50-47-44-40-36-27-24-21-18-15-12-9-6-3/h7-8,10-11,16-17,19-20,25-29,32-36,39,41-43,48,51,62,66-69,71,75-76H,4-6,9,12-15,18,21-24,30-31,37-38,40,44-47,49-50,52-61H2,1-3H3,(H,77,78)/b10-7-,11-8-,19-16-,20-17-,28-25-,29-26-,34-32-,35-33-,36-27-,42-39-,43-41-,51-48- |
| InChIKey | CXSBCSGNXAJAJH-MZAGKLOXNA-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 | CCCCCCCC\C=C/CCCCCCCC(=O)OC1C(OCC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(C(O)C1O)C(O)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |