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	LMSP02059BYP
Common Name	CerP(d18:1(4E)/31:0)
Systematic Name	N-(hentriacontanoyl)-4E-sphingenine-1-phosphate
Synonyms	-
Exact Mass	827.7132 (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	C49H98NO6P
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	Ceramide 1-phosphates [SP0205]
PubChem Compound ID (CID)	-
InChIKey	VEXBAUYAJBNMAN-AHBLMYPISA-N
InChI	InChI=1S/C49H98NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-3 0-31-33-35-37-39-41-43-45-49(52)50-47(46-56-57(53,54)55)48(51)44-42-40-38-36-34- 32-16-14-12-10-8-6-4-2/h42,44,47-48,51H,3-41,43,45-46H2,1-2H3,(H,50,52)(H2,53,54 ,55)/b44-42+/t47-,48+/m0/s1
SMILES	[C@](COP(=O)(O)O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCC CCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)