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	LMSP02029AAY
Common Name	Cer(d14:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name	N-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-tetradecasphinganine
Synonyms	-
Exact Mass	555.4651 (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	C36H61NO3
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acylsphinganines (dihydroceramides) [SP0202]
PubChem Compound ID (CID)	-
InChIKey	NJIPASOMRAKEML-XTZLVIPGSA-N
InChI	InChI=1S/C36H61NO3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-36 (40)37-34(33-38)35(39)31-29-27-25-23-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,21-22, 26,28,34-35,38-39H,3-4,6,8-10,12,14,17,20,23-25,27,29-33H2,1-2H3,(H,37,40)/b7-5- ,13-11-,16-15-,19-18-,22-21-,28-26-/t34-,35+/m0/s1
SMILES	[C@](CO)([H])(NC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[C@]([H])(O)CCCCCCCC CCC
MS Spectra	-      Predict MS/MS spectrum ([M-H]-)
Status	Active (generated by computational methods)