| SpectraBase Compound ID | B0MRw64b2Ro |
|---|---|
| InChI | InChI=1S/C63H94O12/c1-4-7-10-13-16-19-22-25-27-28-30-32-34-37-40-43-46-49-55(64)71-52-54(73-56(65)50-47-44-41-38-35-31-24-21-18-15-12-9-6-3)53-72-63-61(59(68)58(67)60(75-63)62(69)70)74-57(66)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-27,29,31,35-36,39,41,44-45,48,54,58-61,63,67-68H,4-6,13-15,22-24,28,30,32-34,37-38,40,42-43,46-47,49-53H2,1-3H3,(H,69,70)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,27-25-,29-26-,35-31-,39-36-,44-41-,48-45- |
| InChIKey | NKPBWUWDLXRKRI-FUFVIFOCNA-N |
| Mol Weight | 1043.4 g/mol |
| Molecular Formula | C63H94O12 |
| Exact Mass | 1042.674528 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | LfEhziRWdkR |
|---|---|
| Name | ADGGA 18:5_16:4_20:3 |
| Classification | Glycerolipids [GL] |
| Comments | Acyl diacylglyceryl glucuronide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1042.674528455 u |
| Formula | C63H94O12 |
| InChI | InChI=1S/C63H94O12/c1-4-7-10-13-16-19-22-25-27-28-30-32-34-37-40-43-46-49-55(64)71-52-54(73-56(65)50-47-44-41-38-35-31-24-21-18-15-12-9-6-3)53-72-63-61(59(68)58(67)60(75-63)62(69)70)74-57(66)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-27,29,31,35-36,39,41,44-45,48,54,58-61,63,67-68H,4-6,13-15,22-24,28,30,32-34,37-38,40,42-43,46-47,49-53H2,1-3H3,(H,69,70)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,27-25-,29-26-,35-31-,39-36-,44-41-,48-45- |
| InChIKey | NKPBWUWDLXRKRI-FUFVIFOCNA-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/CCCCCCCCCC(=O)OCC(COC1OC(C(O)C(O)C1OC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)C(O)=O)OC(=O)CC\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 |