| SpectraBase Spectrum ID |
CrTQFGotKoF |
| Name |
DGGA 16:4_22:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
812.507463127 u |
| Formula |
C47H72O11 |
| InChI |
InChI=1S/C47H72O11/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(48)55-37-39(38-56-47-44(52)42(50)43(51)45(58-47)46(53)54)57-41(49)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h5-8,11-14,17-18,20-21,23,26,30,32,39,42-45,47,50-52H,3-4,9-10,15-16,19,22,24-25,27-29,31,33-38H2,1-2H3,(H,53,54)/b7-5-,8-6-,13-11-,14-12-,18-17-,21-20-,26-23-,32-30- |
| InChIKey |
SPESOYIZVHYMDQ-PRCFYGOJNA-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 |
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OCC(COC1OC(C(O)C(O)C1O)C(O)=O)OC(=O)CC\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 |
