| SpectraBase Compound ID | BcP7x58oiBS |
|---|---|
| InChI | InChI=1S/C61H116O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-67-53-55(54-68-61-60(66)59(65)58(64)56(52-62)70-61)69-57(63)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21-24,55-56,58-62,64-66H,3-20,25-54H2,1-2H3/b23-21-,24-22- |
| InChIKey | OJDINOUCHQLEPH-SXAUZNKPNA-N |
| Mol Weight | 993.6 g/mol |
| Molecular Formula | C61H116O9 |
| Exact Mass | 992.861935 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 12pRt15rMqz |
|---|---|
| Name | MGDG O-26:1_26:1 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 992.861935306 u |
| Formula | C61H116O9 |
| InChI | InChI=1S/C61H116O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-67-53-55(54-68-61-60(66)59(65)58(64)56(52-62)70-61)69-57(63)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21-24,55-56,58-62,64-66H,3-20,25-54H2,1-2H3/b23-21-,24-22- |
| InChIKey | OJDINOUCHQLEPH-SXAUZNKPNA-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+Na]+ |
| SMILES | CCCCCCCCCC\C=C/CCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |