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	LMSP02019ASP
Common Name	Cer(d15:2(4E,6E)/18:2(9Z,12Z))
Systematic Name	N-(9Z,12Z-octadecadienoyl)-4E,6E-pentadecasphingadienine
Synonyms	-
Exact Mass	517.4495 (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	C33H59NO3
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acylsphingosines (ceramides) [SP0201]
PubChem Compound ID (CID)	-
InChIKey	WOFGGCHLMSJCLW-RXKOPYSMSA-N
InChI	InChI=1S/C33H59NO3/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-33(37)34-31(30 -35)32(36)28-26-24-22-20-14-12-10-8-6-4-2/h11,13,16-17,22,24,26,28,31-32,35-36H, 3-10,12,14-15,18-21,23,25,27,29-30H2,1-2H3,(H,34,37)/b13-11-,17-16-,24-22+,28-26 +/t31-,32+/m0/s1
SMILES	[C@](CO)([H])(NC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[C@]([H])(O)/C=C/C=C/CCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M-H]-)
Status	Active (generated by computational methods)