| SpectraBase Spectrum ID |
4H5NWj6D5c2 |
| Name |
DGGA 12:0_20:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
734.460512934 u |
| Formula |
C41H66O11 |
| InChI |
InChI=1S/C41H66O11/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-29-34(42)49-31-33(51-35(43)30-28-26-24-21-12-10-8-6-4-2)32-50-41-38(46)36(44)37(45)39(52-41)40(47)48/h5,7,11,13,15-16,18-19,22-23,33,36-39,41,44-46H,3-4,6,8-10,12,14,17,20-21,24-32H2,1-2H3,(H,47,48)/b7-5-,13-11-,16-15-,19-18-,23-22- |
| InChIKey |
BTGHPRSHDWQSCI-LQZIKTHDNA-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 |
CCCCCCCCCCCC(=O)OC(COC1OC(C(O)C(O)C1O)C(O)=O)COC(=O)CCC\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 |
