| SpectraBase Spectrum ID |
45ptydCwRIi |
| Name |
SMGDG O-22:6_5:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Semino lipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
714.364898470 u |
| Formula |
C36H58O12S |
| InChI |
InChI=1S/C36H58O12S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-44-28-30(46-32(38)25-6-4-2)29-45-36-34(40)35(48-49(41,42)43)33(39)31(27-37)47-36/h5,7,9-10,12-13,15-16,18-19,21-22,30-31,33-37,39-40H,3-4,6,8,11,14,17,20,23-29H2,1-2H3,(H,41,42,43)/b7-5-,10-9-,13-12-,16-15-,19-18-,22-21- |
| InChIKey |
LGLWWFRZTBBYNJ-NZSKKQKANA-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 |
CCCCC(=O)OC(COCCC\C=C/C\C=C/C\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 |
