| SpectraBase Spectrum ID |
KLVC04hjKWT |
| Name |
SQDG 17:0_16:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Sulfoquinovosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
800.474448920 u |
| Formula |
C42H72O12S |
| InChI |
InChI=1S/C42H72O12S/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-37(43)51-32-35(33-52-42-41(47)40(46)39(45)36(54-42)34-55(48,49)50)53-38(44)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,21,25,27,35-36,39-42,45-47H,3-5,7,9-11,13,15-17,19-20,22-24,26,28-34H2,1-2H3,(H,48,49,50)/b8-6-,14-12-,21-18-,27-25- |
| InChIKey |
ROGLQGCHQHUBQP-UOLLSOMENA-N |
| Ion Polarity |
P |
| 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+NH4]+ |
| SMILES |
CCCCCCCCCCCCCCCCC(=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 |
