| SpectraBase Compound ID | 4TQuSVLGvU7 |
|---|---|
| InChI | InChI=1S/C57H90O12/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(58)65-46-48(67-50(59)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)47-66-57-55(53(62)52(61)54(69-57)56(63)64)68-51(60)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h7,9-10,12,16,18-21,23,25,27-28,30,34,37,48,52-55,57,61-62H,4-6,8,11,13-15,17,22,24,26,29,31-33,35-36,38-47H2,1-3H3,(H,63,64)/b10-7-,12-9-,19-16-,21-18-,23-20-,28-25-,30-27-,37-34- |
| InChIKey | VMGLRRLXMJPBEC-VMGAOFQJNA-N |
| Mol Weight | 967.3 g/mol |
| Molecular Formula | C57H90O12 |
| Exact Mass | 966.643228 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Izo4I8pWoUM |
|---|---|
| Name | ADGGA 16:3_16:1_16:4 |
| Classification | Glycerolipids [GL] |
| Comments | Acyl diacylglyceryl glucuronide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 966.643228326 u |
| Formula | C57H90O12 |
| InChI | InChI=1S/C57H90O12/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(58)65-46-48(67-50(59)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)47-66-57-55(53(62)52(61)54(69-57)56(63)64)68-51(60)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h7,9-10,12,16,18-21,23,25,27-28,30,34,37,48,52-55,57,61-62H,4-6,8,11,13-15,17,22,24,26,29,31-33,35-36,38-47H2,1-3H3,(H,63,64)/b10-7-,12-9-,19-16-,21-18-,23-20-,28-25-,30-27-,37-34- |
| InChIKey | VMGLRRLXMJPBEC-VMGAOFQJNA-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 | CCCCCC\C=C/CCCCCCCC(=O)OC(COC1OC(C(O)C(O)C1OC(=O)CCCCC\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/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |