| SpectraBase Spectrum ID |
8EB2ahu7Ml0 |
| Name |
ST 29:1;O;Hex;FA 26:3 |
| Classification |
Sterol Lipids [ST] |
| Comments |
Acylhexosyl sitosterol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
948.778205682 u |
| Formula |
C61H104O7 |
| InChI |
InChI=1S/C61H104O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-55(62)66-44-54-56(63)57(64)58(65)59(68-54)67-49-39-41-60(6)48(43-49)35-36-50-52-38-37-51(61(52,7)42-40-53(50)60)46(5)33-34-47(9-2)45(3)4/h15-16,18-19,21-22,35,45-47,49-54,56-59,63-65H,8-14,17,20,23-34,36-44H2,1-7H3/b16-15-,19-18-,22-21- |
| InChIKey |
OGSWYZURMFTCIZ-WZUSAPNINA-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/C\C=C/CCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(CC)C(C)C)C(O)C(O)C1O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
