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	LMSP02029AIB
Common Name	Cer(d17:0/18:1(4E))
Systematic Name	N-(4E-octadecenoyl)-heptadecasphinganine
Synonyms	-
Exact Mass	551.5277 (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	C35H69NO3
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acylsphinganines (dihydroceramides) [SP0202]
PubChem Compound ID (CID)	-
InChIKey	LPIUXOVRDKVLQB-AETUOPAXSA-N
InChI	InChI=1S/C35H69NO3/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(39)36-33(32 -37)34(38)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h25,27,33-34,37-38H,3-24,26,28-3 2H2,1-2H3,(H,36,39)/b27-25+/t33-,34+/m0/s1
SMILES	[C@](CO)([H])(NC(CC/C=C/CCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M-H]-)
Status	Active (generated by computational methods)