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MGDG O-18:4_16:3
SpectraBase Compound ID 6DNwoUmyeqQ
InChI InChI=1S/C43H70O9/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-49-35-37(36-50-43-42(48)41(47)40(46)38(34-44)52-43)51-39(45)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h5-8,11-14,17-18,20-23,37-38,40-44,46-48H,3-4,9-10,15-16,19,24-36H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,18-17-,22-20-,23-21-
InChIKey OSBMDZSZSGNBSJ-QVEVRGBUNA-N
Mol Weight 731.0 g/mol
Molecular Formula C43H70O9
Exact Mass 730.501984 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID H7aGdMJSEPd
Name MGDG O-18:4_16:3
Classification Glycerolipids [GL]
Comments Ether-linked monogalactosyldiacylglycerol
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 730.501983825 u
Formula C43H70O9
InChI InChI=1S/C43H70O9/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-49-35-37(36-50-43-42(48)41(47)40(46)38(34-44)52-43)51-39(45)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h5-8,11-14,17-18,20-23,37-38,40-44,46-48H,3-4,9-10,15-16,19,24-36H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,18-17-,22-20-,23-21-
InChIKey OSBMDZSZSGNBSJ-QVEVRGBUNA-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 CC\C=C/C\C=C/C\C=C/CCCCCC(=O)OC(COCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COC1OC(CO)C(O)C(O)C1O
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES