| SpectraBase Compound ID | CgLPNJ4GkvZ |
|---|---|
| InChI | InChI=1S/C59H100O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-29-31-33-35-37-39-41-43-45-47-49-65-51-53(52-66-59-58(64)57(63)56(62)54(50-60)68-59)67-55(61)48-46-44-42-40-38-36-34-32-30-28-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-25,27,29,33,35,39,41,53-54,56-60,62-64H,3-4,6,8-10,12,14-16,18,20-21,26,28,30-32,34,36-38,40,42-52H2,1-2H3/b7-5-,13-11-,19-17-,24-22-,25-23-,29-27-,35-33-,41-39- |
| InChIKey | YRASHTYPIQRWRQ-CVCKBQIGNA-N |
| Mol Weight | 953.4 g/mol |
| Molecular Formula | C59H100O9 |
| Exact Mass | 952.736735 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | FLk7Jlv4d66 |
|---|---|
| Name | MGDG O-26:7_24:1 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 952.736734791 u |
| Formula | C59H100O9 |
| InChI | InChI=1S/C59H100O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-29-31-33-35-37-39-41-43-45-47-49-65-51-53(52-66-59-58(64)57(63)56(62)54(50-60)68-59)67-55(61)48-46-44-42-40-38-36-34-32-30-28-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-25,27,29,33,35,39,41,53-54,56-60,62-64H,3-4,6,8-10,12,14-16,18,20-21,26,28,30-32,34,36-38,40,42-52H2,1-2H3/b7-5-,13-11-,19-17-,24-22-,25-23-,29-27-,35-33-,41-39- |
| InChIKey | YRASHTYPIQRWRQ-CVCKBQIGNA-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+CH3COO]- |
| SMILES | CCCCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC(COCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC1OC(CO)C(O)C(O)C1O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |