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	LMSP02020020
Common Name	Cer(d18:0/13:0)
Systematic Name	N-(tridecanoyl)-sphinganine
Synonyms	-
Exact Mass	497.4808 (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	C31H63NO3
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acylsphinganines (dihydroceramides) [SP0202]
PubChem Compound ID (CID)	-
InChIKey	BORMXTJNNOUFST-XZWHSSHBSA-N
InChI	InChI=1S/C31H63NO3/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-30(34)29(28-33)32-31 (35)27-25-23-21-19-14-12-10-8-6-4-2/h29-30,33-34H,3-28H2,1-2H3,(H,32,35)/t29-,30 +/m0/s1
SMILES	[C@](CO)([H])(NC(CCCCCCCCCCCC)=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 35 Rings 0 Aromatic Rings 0 Rotatable Bonds 28   van der Waals Molecular Volume 579.59 Topological Polar Surface Area 69.56 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 3   logP 9.47 Molar Refractivity 153.31