| SpectraBase Compound ID | EYAeOZGlHbe |
|---|---|
| InChI | InChI=1S/C44H82O14/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-53-30-33(56-36(46)27-25-23-8-6-4-2)31-54-43-42(52)40(50)38(48)35(58-43)32-55-44-41(51)39(49)37(47)34(29-45)57-44/h14-15,33-35,37-45,47-52H,3-13,16-32H2,1-2H3/b15-14- |
| InChIKey | BOAJWUXFFGIBOU-PFONDFGANA-N |
| Mol Weight | 835.1 g/mol |
| Molecular Formula | C44H82O14 |
| Exact Mass | 834.570457 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 8CQCcbsensV |
|---|---|
| Name | DGDG O-21:1_8:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 834.570457306 u |
| Formula | C44H82O14 |
| InChI | InChI=1S/C44H82O14/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-53-30-33(56-36(46)27-25-23-8-6-4-2)31-54-43-42(52)40(50)38(48)35(58-43)32-55-44-41(51)39(49)37(47)34(29-45)57-44/h14-15,33-35,37-45,47-52H,3-13,16-32H2,1-2H3/b15-14- |
| InChIKey | BOAJWUXFFGIBOU-PFONDFGANA-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 | CCCCCCCCC\C=C/CCCCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |