| SpectraBase Spectrum ID |
4EQLClMrXww |
| Name |
DGGA 16:4_20:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
782.460512934 u |
| Formula |
C45H66O11 |
| InChI |
InChI=1S/C45H66O11/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(46)53-35-37(36-54-45-42(50)40(48)41(49)43(56-45)44(51)52)55-39(47)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h5-8,11-14,17-18,20-22,24-25,27-28,30,37,40-43,45,48-50H,3-4,9-10,15-16,19,23,26,29,31-36H2,1-2H3,(H,51,52)/b7-5-,8-6-,13-11-,14-12-,18-17-,22-20-,24-21-,27-25-,30-28- |
| InChIKey |
OZKNEOSEMBDXCD-CQHNNXCDNA-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 |
CC\C=C/C\C=C/C\C=C/C\C=C/CCC(=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 |
