| SpectraBase Compound ID | 6saSFJSBIXG |
|---|---|
| InChI | InChI=1S/C63H96O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-31-33-35-37-39-41-43-45-47-49-51-53-71-55-57(56-72-63-61(67)62(75-76(68,69)70)60(66)58(54-64)74-63)73-59(65)52-50-48-46-44-42-40-38-36-34-32-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,28-29,32-35,38-41,44,46,57-58,60-64,66-67H,3-4,9-10,15-16,21-22,27,30-31,36-37,42-43,45,47-56H2,1-2H3,(H,68,69,70)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,29-28-,34-32-,35-33-,40-38-,41-39-,46-44- |
| InChIKey | MDRBPKMGTLGRJV-JYYCFBIZNA-N |
| Mol Weight | 1077.5 g/mol |
| Molecular Formula | C63H96O12S |
| Exact Mass | 1076.66225 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1JD6CuPij8h |
|---|---|
| Name | SMGDG O-28:7_26:7 |
| Classification | Glycerolipids [GL] |
| Comments | Semino lipid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1076.662249693 u |
| Formula | C63H96O12S |
| InChI | InChI=1S/C63H96O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-31-33-35-37-39-41-43-45-47-49-51-53-71-55-57(56-72-63-61(67)62(75-76(68,69)70)60(66)58(54-64)74-63)73-59(65)52-50-48-46-44-42-40-38-36-34-32-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,28-29,32-35,38-41,44,46,57-58,60-64,66-67H,3-4,9-10,15-16,21-22,27,30-31,36-37,42-43,45,47-56H2,1-2H3,(H,68,69,70)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,29-28-,34-32-,35-33-,40-38-,41-39-,46-44- |
| InChIKey | MDRBPKMGTLGRJV-JYYCFBIZNA-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 | CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCOCC(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\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 |