| SpectraBase Compound ID | IBfKOZCAcyC |
|---|---|
| InChI | InChI=1S/C51H80O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-47(53)61-45(43-59-41-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2)44-60-51-49(55)50(63-64(56,57)58)48(54)46(42-52)62-51/h5-8,11-14,17-19,21-22,24-25,27-29,32,34,45-46,48-52,54-55H,3-4,9-10,15-16,20,23,26,30-31,33,35-44H2,1-2H3,(H,56,57,58)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,25-24-,28-27-,29-18-,34-32- |
| InChIKey | AXJWNCIPQQCOHC-LXGDWCDANA-N |
| Mol Weight | 917.2 g/mol |
| Molecular Formula | C51H80O12S |
| Exact Mass | 916.537049 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Kv4s5sGm0pE |
|---|---|
| Name | SMGDG O-16:3_26:7 |
| Classification | Glycerolipids [GL] |
| Comments | Semino lipid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 916.537049178 u |
| Formula | C51H80O12S |
| InChI | InChI=1S/C51H80O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-47(53)61-45(43-59-41-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2)44-60-51-49(55)50(63-64(56,57)58)48(54)46(42-52)62-51/h5-8,11-14,17-19,21-22,24-25,27-29,32,34,45-46,48-52,54-55H,3-4,9-10,15-16,20,23,26,30-31,33,35-44H2,1-2H3,(H,56,57,58)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,25-24-,28-27-,29-18-,34-32- |
| InChIKey | AXJWNCIPQQCOHC-LXGDWCDANA-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/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 |