| SpectraBase Compound ID | 1VrFaSgVz8j |
|---|---|
| InChI | InChI=1S/C39H72O14/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-48-25-28(51-31(41)22-6-4-2)26-49-38-37(47)35(45)33(43)30(53-38)27-50-39-36(46)34(44)32(42)29(24-40)52-39/h13-14,28-30,32-40,42-47H,3-12,15-27H2,1-2H3/b14-13- |
| InChIKey | OAIWWOWRABRKSS-YPKPFQOONA-N |
| Mol Weight | 765.0 g/mol |
| Molecular Formula | C39H72O14 |
| Exact Mass | 764.492207 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | hgRLwQ3oFY |
|---|---|
| Name | DGDG O-19:1_5:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 764.492206984 u |
| Formula | C39H72O14 |
| InChI | InChI=1S/C39H72O14/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-48-25-28(51-31(41)22-6-4-2)26-49-38-37(47)35(45)33(43)30(53-38)27-50-39-36(46)34(44)32(42)29(24-40)52-39/h13-14,28-30,32-40,42-47H,3-12,15-27H2,1-2H3/b14-13- |
| InChIKey | OAIWWOWRABRKSS-YPKPFQOONA-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 | CCCCCCCCC\C=C/CCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |