| SpectraBase Spectrum ID |
1Ylugg5vB2A |
| Name |
DGGA 16:4_26:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
868.570063385 u |
| Formula |
C51H80O11 |
| InChI |
InChI=1S/C51H80O11/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-44(52)59-41-43(42-60-51-48(56)46(54)47(55)49(62-51)50(57)58)61-45(53)40-38-36-34-32-30-27-16-14-12-10-8-6-4-2/h5-8,11-14,17-18,20-21,27,30,34,36,43,46-49,51,54-56H,3-4,9-10,15-16,19,22-26,28-29,31-33,35,37-42H2,1-2H3,(H,57,58)/b7-5-,8-6-,13-11-,14-12-,18-17-,21-20-,30-27-,36-34- |
| InChIKey |
HQXWNZRPIPUGEQ-BNYNJBPFNA-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/CCCCCCCCCCCCC(=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 |
