| SpectraBase Compound ID | 1JkbI3fh5fz |
|---|---|
| InChI | InChI=1S/C77H124O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-77(80)82-75(73-78)74-81-76(79)71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,22-25,29,31,34-35,37-38,40-41,44,46,50,52,56,58,62,64,75,78H,3-4,6,8-10,12,14-15,20-21,26-28,30,32-33,36,39,42-43,45,47-49,51,53-55,57,59-61,63,65-74H2,1-2H3/b7-5-,13-11-,18-16-,19-17-,24-22-,25-23-,31-29-,35-34-,38-37-,41-40-,46-44-,52-50-,58-56-,64-62- |
| InChIKey | ZNVXUKQVRGWHNZ-OBQRJCNZNA-N |
| Mol Weight | 1129.8 g/mol |
| Molecular Formula | C77H124O5 |
| Exact Mass | 1128.944877 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | xijYbGI2Uc |
|---|---|
| Name | DG 32:2_42:12 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1128.944877088 u |
| Formula | C77H124O5 |
| InChI | InChI=1S/C77H124O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-77(80)82-75(73-78)74-81-76(79)71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,22-25,29,31,34-35,37-38,40-41,44,46,50,52,56,58,62,64,75,78H,3-4,6,8-10,12,14-15,20-21,26-28,30,32-33,36,39,42-43,45,47-49,51,53-55,57,59-61,63,65-74H2,1-2H3/b7-5-,13-11-,18-16-,19-17-,24-22-,25-23-,31-29-,35-34-,38-37-,41-40-,46-44-,52-50-,58-56-,64-62- |
| InChIKey | ZNVXUKQVRGWHNZ-OBQRJCNZNA-N |
| Ion Polarity | P |
| 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+NH4]+ |
| SMILES | CCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\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 |