| SpectraBase Spectrum ID |
AwE9kmokJiu |
| Name |
ADGGA 16:2_16:2_18:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Acyl diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
992.658878390 u |
| Formula |
C59H92O12 |
| InChI |
InChI=1S/C59H92O12/c1-4-7-10-13-16-19-22-25-26-29-30-33-36-39-42-45-51(60)67-48-50(69-52(61)46-43-40-37-34-31-27-23-20-17-14-11-8-5-2)49-68-59-57(55(64)54(63)56(71-59)58(65)66)70-53(62)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3/h7,10-12,14-16,19-21,23-26,30,33,39,42,50,54-57,59,63-64H,4-6,8-9,13,17-18,22,27-29,31-32,34-38,40-41,43-49H2,1-3H3,(H,65,66)/b10-7-,14-11-,15-12-,19-16-,23-20-,24-21-,26-25-,33-30-,42-39- |
| InChIKey |
NQYUUAOFBXJSBT-HFHVVDFVNA-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 |
CCC\C=C/C\C=C/CCCCCCCC(=O)OC(COC1OC(C(O)C(O)C1OC(=O)CCCCCCC\C=C/C\C=C/CCC)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 |
