SpectraBase Compound ID | DObbJvhNoHw |
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InChI | InChI=1S/C49H82O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-45(51)59-43(41-57-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2)42-58-49-47(53)48(61-62(54,55)56)46(52)44(40-50)60-49/h6,8,12,14-15,17-18,20-21,23-24,27,31,33,43-44,46-50,52-53H,3-5,7,9-11,13,16,19,22,25-26,28-30,32,34-42H2,1-2H3,(H,54,55,56)/b8-6-,14-12-,17-15-,21-20-,24-23-,27-18-,33-31- |
InChIKey | ZGDZNNGGYSFNKX-PXYIWRTBNA-N |
Mol Weight | 895.2 g/mol |
Molecular Formula | C49H82O12S |
Exact Mass | 894.552699 g/mol |
SpectraBase Spectrum ID | KNDm5xRYtVl |
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Name | SMGDG O-16:4_24:3 |
Classification | Glycerolipids [GL] |
Comments | Semino lipid |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 894.552699242 u |
Formula | C49H82O12S |
InChI | InChI=1S/C49H82O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-45(51)59-43(41-57-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2)42-58-49-47(53)48(61-62(54,55)56)46(52)44(40-50)60-49/h6,8,12,14-15,17-18,20-21,23-24,27,31,33,43-44,46-50,52-53H,3-5,7,9-11,13,16,19,22,25-26,28-30,32,34-42H2,1-2H3,(H,54,55,56)/b8-6-,14-12-,17-15-,21-20-,24-23-,27-18-,33-31- |
InChIKey | ZGDZNNGGYSFNKX-PXYIWRTBNA-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-H]- |
SMILES | CCCCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC(COCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O |
Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |