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	LMSP02010034
Common Name	Cer(d14:1(4E)/18:0)
Systematic Name	N-(octadecanoyl)-4E-tetradecasphingenine
Synonyms	-
Exact Mass	509.4808 (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	C32H63NO3
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acylsphingosines (ceramides) [SP0201]
PubChem Compound ID (CID)	-
InChIKey	NCKNBDIYAHEWMH-JHRQRACZSA-N
InChI	InChI=1S/C32H63NO3/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-32(36)33-30(29 -34)31(35)27-25-23-21-19-12-10-8-6-4-2/h25,27,30-31,34-35H,3-24,26,28-29H2,1-2H3 ,(H,33,36)/b27-25+/t30-,31+/m0/s1
SMILES	[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCC)=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 36 Rings 0 Aromatic Rings 0 Rotatable Bonds 28   van der Waals Molecular Volume 594.25 Topological Polar Surface Area 69.56 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 3   logP 9.64 Molar Refractivity 157.83