| SpectraBase Compound ID | 1tWgL2P0zTc |
|---|---|
| InChI | InChI=1S/C48H86O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-40(51)61-36(33-58-39(50)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-59-47-46(57)44(55)42(53)38(63-47)35-60-48-45(56)43(54)41(52)37(32-49)62-48/h14-17,36-38,41-49,52-57H,3-13,18-35H2,1-2H3/b16-14-,17-15- |
| InChIKey | OROGSPBPIFTENR-RYOQUFEFNA-N |
| Mol Weight | 903.2 g/mol |
| Molecular Formula | C48H86O15 |
| Exact Mass | 902.596672 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 6uHrAyS8G54 |
|---|---|
| Name | DGDG 16:1_17:1 |
| Classification | Glycerolipids [GL] |
| Comments | Digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 902.596672054 u |
| Formula | C48H86O15 |
| InChI | InChI=1S/C48H86O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-40(51)61-36(33-58-39(50)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-59-47-46(57)44(55)42(53)38(63-47)35-60-48-45(56)43(54)41(52)37(32-49)62-48/h14-17,36-38,41-49,52-57H,3-13,18-35H2,1-2H3/b16-14-,17-15- |
| InChIKey | OROGSPBPIFTENR-RYOQUFEFNA-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+NH4]+ |
| SMILES | CCCCCCC\C=C/CCCCCCCC(=O)OC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)COC(=O)CCCCCCC\C=C/CCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |