| SpectraBase Spectrum ID |
3sgqeRxq5N5 |
| Name |
SMGDG O-16:4_16:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Semino lipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
786.458798856 u |
| Formula |
C41H70O12S |
| InChI |
InChI=1S/C41H70O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-49-33-35(34-50-41-39(45)40(53-54(46,47)48)38(44)36(32-42)52-41)51-37(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,23,25,35-36,38-42,44-45H,3-4,6,8-10,12,15,18,20-22,24,26-34H2,1-2H3,(H,46,47,48)/b7-5-,13-11-,16-14-,19-17-,25-23- |
| InChIKey |
HNUJEEDZIKCRBB-CRORNLMGNA-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 |
CCCCCC\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 |
