| SpectraBase Spectrum ID |
9QggBaAOYIj |
| Name |
SMGDG O-16:4_18:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Semino lipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
814.490098985 u |
| Formula |
C43H74O12S |
| InChI |
InChI=1S/C43H74O12S/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(45)53-37(35-51-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)36-52-43-41(47)42(55-56(48,49)50)40(46)38(34-44)54-43/h6,8,12,14,17-19,21,25,27,37-38,40-44,46-47H,3-5,7,9-11,13,15-16,20,22-24,26,28-36H2,1-2H3,(H,48,49,50)/b8-6-,14-12-,19-17-,21-18-,27-25- |
| InChIKey |
VDTOXTBZQWNHIO-OWYWMOPGNA-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 |
CCCCCCCC\C=C/CCCCCCCC(=O)OC(COCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
