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	LMSP02039AJ2
Common Name	Cer(t17:0/18:3(6Z,9Z,12Z))
Systematic Name	N-(6Z,9Z,12Z-octadecatrienoyl)-4R-hydroxyheptadecasphinganine
Synonyms	-
Exact Mass	563.4914 (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	C35H65NO4
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acyl-4-hydroxysphinganines (phytoceramides) [SP0203]
PubChem Compound ID (CID)	-
InChIKey	UULSRXNIZXGTFI-HAFFEJSGSA-N
InChI	InChI=1S/C35H65NO4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-34(39)36-32(31 -37)35(40)33(38)29-27-25-23-21-19-14-12-10-8-6-4-2/h11,13,16-17,20,22,32-33,35,3 7-38,40H,3-10,12,14-15,18-19,21,23-31H2,1-2H3,(H,36,39)/b13-11-,17-16-,22-20-/t3 2-,33+,35-/m0/s1
SMILES	[C@](CO)([H])(NC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M-H]-)
Status	Active (generated by computational methods)