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	LMSP02010037
Common Name	Cer(d14:1(4E)/20:1(11Z))
Systematic Name	N-(11Z-eicosenoyl)-4E-tetradecasphingenine
Synonyms	-
Exact Mass	535.4964 (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	C34H65NO3
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acylsphingosines (ceramides) [SP0201]
PubChem Compound ID (CID)	-
InChIKey	DKQPXKGVDIXPMN-ISNALYLISA-N
InChI	InChI=1S/C34H65NO3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-34(38)35 -32(31-36)33(37)29-27-25-23-21-12-10-8-6-4-2/h15-16,27,29,32-33,36-37H,3-14,17-2 6,28,30-31H2,1-2H3,(H,35,38)/b16-15-,29-27+/t32-,33+/m0/s1
SMILES	[C@](CO)([H])(NC(CCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCC
MS Spectra	View MoNA MS spectra      Predict MS/MS spectrum ([M-H]-)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 38 Rings 0 Aromatic Rings 0 Rotatable Bonds 29   van der Waals Molecular Volume 626.21 Topological Polar Surface Area 69.56 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 3   logP 10.20 Molar Refractivity 166.97