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MGDG O-25:0_18:3
SpectraBase Compound ID 3Kt7tyMhKMg
InChI InChI=1S/C52H96O9/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-58-44-46(45-59-52-51(57)50(56)49(55)47(43-53)61-52)60-48(54)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,27,46-47,49-53,55-57H,3-5,7,9-11,13,15-17,19-26,28-45H2,1-2H3/b8-6-,14-12-,27-18-
InChIKey AUKXGBIRDTXUTM-SKPPXUISNA-N
Mol Weight 865.3 g/mol
Molecular Formula C52H96O9
Exact Mass 864.705435 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 16T5IMv0xcB
Name MGDG O-25:0_18:3
Classification Glycerolipids [GL]
Comments Ether-linked monogalactosyldiacylglycerol
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 864.705434662 u
Formula C52H96O9
InChI InChI=1S/C52H96O9/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-58-44-46(45-59-52-51(57)50(56)49(55)47(43-53)61-52)60-48(54)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,27,46-47,49-53,55-57H,3-5,7,9-11,13,15-17,19-26,28-45H2,1-2H3/b8-6-,14-12-,27-18-
InChIKey AUKXGBIRDTXUTM-SKPPXUISNA-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 CCCCCCCCCCCCCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCC\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