SpectraBase Compound ID | B7GQsNO6TZy |
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InChI | InChI=1S/C44H82O15/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-36(47)57-32(29-54-35(46)26-6-4-2)30-55-43-42(53)40(51)38(49)34(59-43)31-56-44-41(52)39(50)37(48)33(28-45)58-44/h32-34,37-45,48-53H,3-31H2,1-2H3 |
InChIKey | DFTWENUOBVGBJR-UHFFFAOYNA-N |
Mol Weight | 851.1 g/mol |
Molecular Formula | C44H82O15 |
Exact Mass | 850.565372 g/mol |
SpectraBase Spectrum ID | EKmvu4RkBBj |
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Name | DGDG 5:0_24:0 |
Classification | Glycerolipids [GL] |
Comments | Digalactosyldiacylglycerol |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 850.565371925 u |
Formula | C44H82O15 |
InChI | InChI=1S/C44H82O15/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-36(47)57-32(29-54-35(46)26-6-4-2)30-55-43-42(53)40(51)38(49)34(59-43)31-56-44-41(52)39(50)37(48)33(28-45)58-44/h32-34,37-45,48-53H,3-31H2,1-2H3 |
InChIKey | DFTWENUOBVGBJR-UHFFFAOYNA-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 | CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)COC(=O)CCCC |
Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |