| SpectraBase Spectrum ID |
4trZumbTcDi |
| Name |
DGGA 12:0_16:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
682.429212805 u |
| Formula |
C37H62O11 |
| InChI |
InChI=1S/C37H62O11/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(38)45-27-29(47-31(39)26-24-22-20-17-12-10-8-6-4-2)28-46-37-34(42)32(40)33(41)35(48-37)36(43)44/h5,7,11,13,15-16,29,32-35,37,40-42H,3-4,6,8-10,12,14,17-28H2,1-2H3,(H,43,44)/b7-5-,13-11-,16-15- |
| InChIKey |
PTOLTXILLQVPFV-DBRBFSQJNA-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 |
CCCCCCCCCCCC(=O)OC(COC1OC(C(O)C(O)C1O)C(O)=O)COC(=O)CCCCC\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 |
