| SpectraBase Spectrum ID |
1SdYlMLOuYp |
| Name |
ADGGA 12:0_12:0_16:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Acyl diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
864.596278133 u |
| Formula |
C49H84O12 |
| InChI |
InChI=1S/C49H84O12/c1-4-7-10-13-16-19-20-21-22-25-26-29-32-35-41(50)57-38-40(59-42(51)36-33-30-27-23-17-14-11-8-5-2)39-58-49-47(45(54)44(53)46(61-49)48(55)56)60-43(52)37-34-31-28-24-18-15-12-9-6-3/h7,10,16,19,21-22,40,44-47,49,53-54H,4-6,8-9,11-15,17-18,20,23-39H2,1-3H3,(H,55,56)/b10-7-,19-16-,22-21- |
| InChIKey |
NVWVKBOWCLBUCL-XMRVQXCHNA-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 |
CCCCCCCCCCCC(=O)OC(COC1OC(C(O)C(O)C1OC(=O)CCCCCCCCCCC)C(O)=O)COC(=O)CCCCC\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 |
