In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMSP02059CLX
Common Name	CerP(d20:0/35:0)
Systematic Name	N-(pentatriacontanoyl)-eicosasphinganine-1-phosphate
Synonyms	-
Exact Mass	913.8227 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C55H112NO6P
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	Ceramide 1-phosphates [SP0205]
PubChem Compound ID (CID)	-
InChIKey	VGBFWEJLQMMKLS-ZOAUSRBZSA-N
InChI	InChI=1S/C55H112NO6P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30- 31-32-33-34-35-37-39-41-43-45-47-49-51-55(58)56-53(52-62-63(59,60)61)54(57)50-48 -46-44-42-40-38-36-18-16-14-12-10-8-6-4-2/h53-54,57H,3-52H2,1-2H3,(H,56,58)(H2,5 9,60,61)/t53-,54+/m0/s1
SMILES	[C@](COP(=O)(O)O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCC CCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)