| SpectraBase Spectrum ID |
HcW1N5kFwXS |
| Name |
DGDG 13:0_20:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Digalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
898.565371925 u |
| Formula |
C48H82O15 |
| InChI |
InChI=1S/C48H82O15/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-40(51)61-36(33-58-39(50)30-28-26-24-22-14-12-10-8-6-4-2)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/h5,7,11,13,16-17,19-20,36-38,41-49,52-57H,3-4,6,8-10,12,14-15,18,21-35H2,1-2H3/b7-5-,13-11-,17-16-,20-19- |
| InChIKey |
BJCLRLCJKUXUNI-WNXRHBFNNA-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 |
CCCCCCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
