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	LMSP02020021
Common Name	Cer(d18:0/15:0)
Systematic Name	N-(pentadecanoyl)-sphinganine
Synonyms	-
Exact Mass	525.5121 (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	C33H67NO3
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acylsphinganines (dihydroceramides) [SP0202]
PubChem Compound ID (CID)	-
InChIKey	IZHDCKVGRKOGIB-AJQTZOPKSA-N
InChI	InChI=1S/C33H67NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-32(36)31(30-35)34-33 (37)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h31-32,35-36H,3-30H2,1-2H3,(H,34,37)/t 31-,32+/m0/s1
SMILES	[C@](CO)([H])(NC(CCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCC
MS Spectra	View MoNA MS spectra      Predict MS/MS spectrum ([M-H]-)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 37 Rings 0 Aromatic Rings 0 Rotatable Bonds 30   van der Waals Molecular Volume 614.19 Topological Polar Surface Area 69.56 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 3   logP 10.25 Molar Refractivity 162.54