| SpectraBase Spectrum ID |
LjVLKIfhM7W |
| Name |
SQDG 20:3_16:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Sulfoquinovosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
836.474448920 u |
| Formula |
C45H72O12S |
| InChI |
InChI=1S/C45H72O12S/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(46)54-35-38(36-55-45-44(50)43(49)42(48)39(57-45)37-58(51,52)53)56-41(47)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h5-8,11-14,17-18,21,24,28,30,38-39,42-45,48-50H,3-4,9-10,15-16,19-20,22-23,25-27,29,31-37H2,1-2H3,(H,51,52,53)/b7-5-,8-6-,13-11-,14-12-,18-17-,24-21-,30-28- |
| InChIKey |
XQNUDTWTQSKEIW-NSEKAGSVNA-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/CCCCCCCCCC(=O)OCC(COC1OC(CS(O)(=O)=O)C(O)C(O)C1O)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 |
