SpectraBase Compound ID | KmUEtAXXOqN |
---|---|
InChI | InChI=1S/C36H68O5/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-36(39)41-34(32-37)33-40-35(38)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,34,37H,3-16,19-33H2,1-2H3/b18-17-/t34-/m0/s1/i1D3,3D2,5D2 |
InChIKey | GWAPRYUVSHVZHN-ZYYJJESQNA-N |
Mol Weight | 588.0 g/mol |
Molecular Formula | C36H612H7O5 |
Exact Mass | 587.550613 g/mol |
SpectraBase Spectrum ID | KXoK9DxJ3k8 |
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Name | DG 15:0_18:1(d7) |
Classification | Glycerolipids [GL] |
Comments | Diacylglycerol |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 587.550612506 u |
Formula | C36H61D7O5 |
InChI | InChI=1S/C36H68O5/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-36(39)41-34(32-37)33-40-35(38)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,34,37H,3-16,19-33H2,1-2H3/b18-17-/t34-/m0/s1/i1D3,3D2,5D2 |
InChIKey | GWAPRYUVSHVZHN-ZYYJJESQNA-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 | OC[C@]([H])(OC(CCCCCCC/C=C\CCCCCC([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])=O)COC(CCCCCCCCCCCCCC)=O |
Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |