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	LMSP02059BKF
Common Name	CerP(d17:0/37:0)
Systematic Name	N-(heptatriacontanoyl)-heptadecasphinganine-1-phosphate
Synonyms	-
Exact Mass	899.8071 (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	C54H110NO6P
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	Ceramide 1-phosphates [SP0205]
PubChem Compound ID (CID)	-
InChIKey	HANNONBOUOBGJC-SSGPOVAZSA-N
InChI	InChI=1S/C54H110NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29- 30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-54(57)55-52(51-61-62(58,59)60)53(56 )49-47-45-43-41-39-16-14-12-10-8-6-4-2/h52-53,56H,3-51H2,1-2H3,(H,55,57)(H2,58,5 9,60)/t52-,53+/m0/s1
SMILES	[C@](COP(=O)(O)O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CC CCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)