| SpectraBase Compound ID | 80c2aOL64iF |
|---|---|
| InChI | InChI=1S/C59H108N2O21/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(69)61-40(41(66)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-77-56-51(73)50(72)53(45(37-64)79-56)80-57-52(74)55(49(71)44(36-63)78-57)82-59(58(75)76)34-42(67)47(60-39(3)65)54(81-59)48(70)43(68)35-62/h30,32,40-45,47-57,62-64,66-68,70-74H,4-29,31,33-38H2,1-3H3,(H,60,65)(H,61,69)(H,75,76)/b32-30+/t40-,41+,42-,43+,44+,45+,47+,48+,49-,50+,51+,52+,53+,54+,55-,56+,57-,59-/m0/s1 |
| InChIKey | UIKPUUZBQYTDRX-YRRBDHRDSA-N |
| Mol Weight | 1181.5 g/mol |
| Molecular Formula | C59H108N2O21 |
| Exact Mass | 1180.744458 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 6eHHkeUtiHE |
|---|---|
| Name | GM3(d18:1/18:0)+NH4 |
| ChEBI ID | 84675 |
| Classification | Sphingolipids [SP] |
| Comments | Ganglioside GM3 |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1180.744458485 u |
| Formula | C59H108N2O21 |
| InChI | InChI=1S/C59H108N2O21/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(69)61-40(41(66)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-77-56-51(73)50(72)53(45(37-64)79-56)80-57-52(74)55(49(71)44(36-63)78-57)82-59(58(75)76)34-42(67)47(60-39(3)65)54(81-59)48(70)43(68)35-62/h30,32,40-45,47-57,62-64,66-68,70-74H,4-29,31,33-38H2,1-3H3,(H,60,65)(H,61,69)(H,75,76)/b32-30+/t40-,41+,42-,43+,44+,45+,47+,48+,49-,50+,51+,52+,53+,54+,55-,56+,57-,59-/m0/s1 |
| InChIKey | UIKPUUZBQYTDRX-YRRBDHRDSA-N |
| Ion Polarity | P |
| Literature Reference | Koelmel, J. P.; Kroeger, N. M.; Ulmer, C. Z.; Bowden, J. A.; Patterson, R. E.; Cochran, J. A.; Beecher, C. W. W.; Garrett, T. J.; Yost, R. A. LipidMatch: An Automated Workflow for Rule-Based Lipid Identification Using Untargeted High-Resolution Tandem Mass Spectrometry Data. BMC Bioinformatics 2017, 18 (1). |
| Literature Reference DOI | 10.1186/s12859-017-1744-3 |
| Precursor Ion | [M+NH4]+ |
| SMILES | O[C@@]([C@](CO[C@]1([C@@]([C@]([C@](O[C@]2([C@@]([C@@](O[C@@]3(C[C@@]([C@]([C@]([C@@]([C@@](CO)(O)[H])(O)[H])(O3)[H])(NC(C)=O)[H])(O)[H])C(=O)O)([C@]([C@](O2)(CO)[H])(O)[H])[H])(O)[H])[H])([C@](O1)(CO)[H])[H])(O)[H])(O)[H])[H])(NC(=O)CCCCCCCCCCCCCCCCC)[H])(\C=C\CCCCCCCCCCCCC)[H] |
| Sample Comments | LM ID: LMSP0601AJ02 |
| Synonyms | NeuAcalpha2-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) |