| SpectraBase Spectrum ID |
5W6X2UqlQEK |
| Name |
DGGA 25:0_22:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
946.710913965 u |
| Formula |
C56H98O11 |
| InChI |
InChI=1S/C56H98O11/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-41-43-45-50(58)66-48(47-65-56-53(61)51(59)52(60)54(67-56)55(62)63)46-64-49(57)44-42-40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,26,28,48,51-54,56,59-61H,3-5,7,9-11,13,15-17,19,21-25,27,29-47H2,1-2H3,(H,62,63)/b8-6-,14-12-,20-18-,28-26- |
| InChIKey |
PZRAXJMJIADOPT-KPLLPBKXNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC1OC(C(O)C(O)C1O)C(O)=O)COC(=O)CCCCCCCC\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 |
