| SpectraBase Spectrum ID |
1gkxHYuhNAB |
| Name |
DGGA 16:2_24:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
844.570063385 u |
| Formula |
C49H80O11 |
| InChI |
InChI=1S/C49H80O11/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-27-29-31-33-35-37-42(50)57-39-41(40-58-49-46(54)44(52)45(53)47(60-49)48(55)56)59-43(51)38-36-34-32-30-28-25-16-14-12-10-8-6-4-2/h5,7-8,10-11,13-14,16-18,20-21,41,44-47,49,52-54H,3-4,6,9,12,15,19,22-40H2,1-2H3,(H,55,56)/b7-5-,10-8-,13-11-,16-14-,18-17-,21-20- |
| InChIKey |
AUGFCFQVTKLLKR-FEAYMNSJNA-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)C1O)C(O)=O)COC(=O)CCCCCCCCCC\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 |
