| SpectraBase Compound ID | 8wBGz8q5zFn |
|---|---|
| InChI | InChI=1S/C71H112O12/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)58-55-52-49-46-43-40-36-27-24-21-18-15-12-9-6-3)61-80-71-69(67(76)66(75)68(83-71)70(77)78)82-65(74)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-26,28-29,32-35,39,41-42,44,48,51,62,66-69,71,75-76H,4-6,9,12-15,18,21-24,27,30-31,36-38,40,43,45-47,49-50,52-61H2,1-3H3,(H,77,78)/b10-7-,11-8-,19-16-,20-17-,28-25-,29-26-,34-32-,35-33-,42-39-,44-41-,51-48- |
| InChIKey | ZSEZKSBYZWDYRR-NMRVTGOHNA-N |
| Mol Weight | 1157.7 g/mol |
| Molecular Formula | C71H112O12 |
| Exact Mass | 1156.815379 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Fk1xcaqVp5a |
|---|---|
| Name | ADGGA 22:5_18:0_22:6 |
| Classification | Glycerolipids [GL] |
| Comments | Acyl diacylglyceryl glucuronide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1156.815379034 u |
| Formula | C71H112O12 |
| InChI | InChI=1S/C71H112O12/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)58-55-52-49-46-43-40-36-27-24-21-18-15-12-9-6-3)61-80-71-69(67(76)66(75)68(83-71)70(77)78)82-65(74)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-26,28-29,32-35,39,41-42,44,48,51,62,66-69,71,75-76H,4-6,9,12-15,18,21-24,27,30-31,36-38,40,43,45-47,49-50,52-61H2,1-3H3,(H,77,78)/b10-7-,11-8-,19-16-,20-17-,28-25-,29-26-,34-32-,35-33-,42-39-,44-41-,51-48- |
| InChIKey | ZSEZKSBYZWDYRR-NMRVTGOHNA-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 | CCCCCCCCCCCCCCCCCC(=O)OC(COC1OC(C(O)C(O)C1OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)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 |