| SpectraBase Compound ID | 684XfAESoX1 |
|---|---|
| InChI | InChI=1S/C63H104O12/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(64)71-52-54(73-56(65)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)53-72-63-61(59(68)58(67)60(75-63)62(69)70)74-57(66)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h7,10,16,18-19,21,25,27-28,30,34,37,43,46,54,58-61,63,67-68H,4-6,8-9,11-15,17,20,22-24,26,29,31-33,35-36,38-42,44-45,47-53H2,1-3H3,(H,69,70)/b10-7-,19-16-,21-18-,28-25-,30-27-,37-34-,46-43- |
| InChIKey | VYLLVCGDHMQGLF-DTTAEMGUNA-N |
| Mol Weight | 1053.5 g/mol |
| Molecular Formula | C63H104O12 |
| Exact Mass | 1052.752779 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 8wwbaEaoYIM |
|---|---|
| Name | ADGGA 18:2_18:0_18:5 |
| Classification | Glycerolipids [GL] |
| Comments | Acyl diacylglyceryl glucuronide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1052.752778777 u |
| Formula | C63H104O12 |
| InChI | InChI=1S/C63H104O12/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(64)71-52-54(73-56(65)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)53-72-63-61(59(68)58(67)60(75-63)62(69)70)74-57(66)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h7,10,16,18-19,21,25,27-28,30,34,37,43,46,54,58-61,63,67-68H,4-6,8-9,11-15,17,20,22-24,26,29,31-33,35-36,38-42,44-45,47-53H2,1-3H3,(H,69,70)/b10-7-,19-16-,21-18-,28-25-,30-27-,37-34-,46-43- |
| InChIKey | VYLLVCGDHMQGLF-DTTAEMGUNA-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)CCCCCCC\C=C/C\C=C/CCCCC)C(O)=O)COC(=O)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 |