| SpectraBase Spectrum ID |
JDu9DG1UsoE |
| Name |
ADGGA 22:3_16:0_18:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Acyl diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1078.768428841 u |
| Formula |
C65H106O12 |
| InChI |
InChI=1S/C65H106O12/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-35-38-41-44-47-50-53-59(68)76-63-61(70)60(69)62(64(71)72)77-65(63)74-55-56(75-58(67)52-49-46-43-40-37-33-24-21-18-15-12-9-6-3)54-73-57(66)51-48-45-42-39-36-34-31-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,25-27,29-31,36,39,45,48,56,60-63,65,69-70H,4-7,9-10,12-15,18,21-24,28,32-35,37-38,40-44,46-47,49-55H2,1-3H3,(H,71,72)/b11-8-,19-16-,20-17-,27-25-,30-29-,31-26-,39-36-,48-45- |
| InChIKey |
KLFIFXCTHYETOG-JACDZRTMNA-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 |
CCCCCCCCCCCCCCCC(=O)OC(COC1OC(C(O)C(O)C1OC(=O)CCCCCCCC\C=C/C\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 |
