| SpectraBase Spectrum ID |
34lpsYxVkyP |
| Name |
ADGGA 16:4_16:4_20:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Acyl diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1022.705828584 u |
| Formula |
C61H98O12 |
| InChI |
InChI=1S/C61H98O12/c1-4-7-10-13-16-19-22-25-26-27-28-31-32-35-38-41-44-47-53(62)69-50-52(71-54(63)48-45-42-39-36-33-29-23-20-17-14-11-8-5-2)51-70-61-59(57(66)56(65)58(73-61)60(67)68)72-55(64)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3/h8-9,11-12,17-18,20-21,29-30,33-34,39-40,42-43,52,56-59,61,65-66H,4-7,10,13-16,19,22-28,31-32,35-38,41,44-51H2,1-3H3,(H,67,68)/b11-8-,12-9-,20-17-,21-18-,33-29-,34-30-,42-39-,43-40- |
| InChIKey |
FHLSSLXGQRQVAP-ODTIWALQNA-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 |
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(C(O)C(O)C1OC(=O)CC\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 |
