SpectraBase Compound ID | Lwd04mTpFNW |
---|---|
InChI | InChI=1S/C40H78O9/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-29-36(42)48-34(32-46-30-28-26-24-10-8-6-4-2)33-47-40-39(45)38(44)37(43)35(31-41)49-40/h34-35,37-41,43-45H,3-33H2,1-2H3 |
InChIKey | SXLJOASWKHCQSO-UHFFFAOYNA-N |
Mol Weight | 703.1 g/mol |
Molecular Formula | C40H78O9 |
Exact Mass | 702.564584 g/mol |
SpectraBase Spectrum ID | La7wZHtHUi2 |
---|---|
Name | MGDG O-9:0_22:0 |
Classification | Glycerolipids [GL] |
Comments | Ether-linked monogalactosyldiacylglycerol |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 702.564584083 u |
Formula | C40H78O9 |
InChI | InChI=1S/C40H78O9/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-29-36(42)48-34(32-46-30-28-26-24-10-8-6-4-2)33-47-40-39(45)38(44)37(43)35(31-41)49-40/h34-35,37-41,43-45H,3-33H2,1-2H3 |
InChIKey | SXLJOASWKHCQSO-UHFFFAOYNA-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+HCOO]- |
SMILES | CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O |
Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |