| SpectraBase Spectrum ID |
38gQMJMnDfi |
| Name |
SQDG 17:1_24:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Sulfoquinovosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
910.583999371 u |
| Formula |
C50H86O12S |
| InChI |
InChI=1S/C50H86O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-46(52)61-43(41-60-50-49(55)48(54)47(53)44(62-50)42-63(56,57)58)40-59-45(51)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21-22,43-44,47-50,53-55H,3-4,6,8-10,12,14-15,20,23-42H2,1-2H3,(H,56,57,58)/b7-5-,13-11-,18-16-,19-17-,22-21- |
| InChIKey |
NELRVFNSIGISCK-WCLBDTPLNA-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 |
CCCCCCC\C=C/CCCCCCCC(=O)OCC(COC1OC(CS(O)(=O)=O)C(O)C(O)C1O)OC(=O)CCCCCCCCCC\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 |
