1. Primary Information
| English name: | C12 NBD Sphingomyelin |
| CAS No.: | 254117-01-6 |
| Molecular formula: | C41H73N6O9P |
| Molecular weight: | 825.0 g/mol |
| SMILES: | CCCCCCCCCCCCCC=CC(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-])O |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 100ug | ≥98% | 5280 | -20℃ | in stock | - |
| Kehua Intelligence | 1mg | >99% | 4480 | -20℃ | in stock | - |
| Kehua Intelligence | 5mg | >99% | 17680 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(E,2S,3R)-3-hydroxy-2-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoylamino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
4.2 InChI
InChI=1S/C41H73N6O9P/c1-5-6-7-8-9-10-11-12-13-15-18-21-24-27-38(48)36(34-55-57(52,53)54-33-32-47(2,3)4)43-39(49)28-25-22-19-16-14-17-20-23-26-31-42-35-29-30-37(46(50)51)41-40(35)44-56-45-41/h24,27,29-30,36,38,48H,5-23,25-26,28,31-34H2,1-4H3,(H2-,42,43,45,49,52,53)/b27-24+/t36-,38+/m0/s1
4.3 InChIKey
FCQMKLRMKNYONQ-YPGNEAGUSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCC=CC(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-])O
4.5 Isomeric SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-])O
