SpectraBase Compound ID | CUtlomDYmJf |
---|---|
InChI | InChI=1S/C44H82O14/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-53-30-33(56-36(46)27-25-23-21-19-14-12-10-8-6-4-2)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/h8,10,33-35,37-45,47-52H,3-7,9,11-32H2,1-2H3/b10-8- |
InChIKey | RKULJZDNDKABSD-NTMALXAHNA-N |
Mol Weight | 835.1 g/mol |
Molecular Formula | C44H82O14 |
Exact Mass | 834.570457 g/mol |
SpectraBase Spectrum ID | C6i02sIw2m8 |
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Name | DGDG O-16:0_13:1 |
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/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-53-30-33(56-36(46)27-25-23-21-19-14-12-10-8-6-4-2)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/h8,10,33-35,37-45,47-52H,3-7,9,11-32H2,1-2H3/b10-8- |
InChIKey | RKULJZDNDKABSD-NTMALXAHNA-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 | CCCCCCCCCCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCC |
Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |