Structure database (LMSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMSP02010004
Common Name	Cer(d18:1/16:0)
Systematic Name	N-(hexadecanoyl)-sphing-4-enine
Synonyms	C16 Cer; N-(hexadecanoyl)-ceramide; N-(palmitoyl)-ceramide; N-palmitoyl- sphingosine; Cer[NS]
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 CID	5283564
HMDB ID	HMDB0004949
SWISSLIPIDS ID	SLM:000000554
CAYMAN ID	10681
InChIKey	YDNKGFDKKRUKPY-TURZORIXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34 (38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
MS Spectra	View MoNA MS spectra      Predict MS/MS spectrum ([M-H]-)
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 38 Rings 0 Aromatic Rings 0 Rotatable Bonds 30   van der Waals Molecular Volume 628.85 Topological Polar Surface Area 69.56 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 3   logP 10.42 Molar Refractivity 167.07