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	LMSP02059COP
Common Name	CerP(d20:1(4E)/31:0)
Systematic Name	N-(hentriacontanoyl)-4E-eicosasphingenine-1-phosphate
Synonyms	-
Exact Mass	855.7445 (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	C51H102NO6P
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	Ceramide 1-phosphates [SP0205]
PubChem Compound ID (CID)	-
InChIKey	ROOMWZMMMOJOQM-XESLFECXSA-N
InChI	InChI=1S/C51H102NO6P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30- 31-33-35-37-39-41-43-45-47-51(54)52-49(48-58-59(55,56)57)50(53)46-44-42-40-38-36 -34-32-18-16-14-12-10-8-6-4-2/h44,46,49-50,53H,3-43,45,47-48H2,1-2H3,(H,52,54)(H 2,55,56,57)/b46-44+/t49-,50+/m0/s1
SMILES	[C@](COP(=O)(O)O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCC CCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)