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	LMSP02019BTI
Common Name	Cer(d19:1(4E)/15:0)
Systematic Name	N-(pentadecanoyl)-4E-nonadecasphingenine
Synonyms	-
Exact Mass	537.5121 (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	C34H67NO3
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acylsphingosines (ceramides) [SP0201]
PubChem Compound ID (CID)	-
InChIKey	ISTADBGKDDUWQU-TURZORIXSA-N
InChI	InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-33(37)32(31-36)35 -34(38)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2 ,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1
SMILES	[C@](CO)([H])(NC(CCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M-H]-)
Status	Active (generated by computational methods)