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	LMSP02039AB0
Common Name	Cer(t14:0/20:4(7E,10E,13E,16E))
Systematic Name	N-(7E,10E,13E,16E-eicosatetraenoyl)-4R-hydroxytetradecasphinganine
Synonyms	-
Exact Mass	547.4601 (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	C34H61NO4
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acyl-4-hydroxysphinganines (phytoceramides) [SP0203]
PubChem Compound ID (CID)	-
InChIKey	MYPGWLYILWZOIU-NMJCFZHOSA-N
InChI	InChI=1S/C34H61NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-33(38)35 -31(30-36)34(39)32(37)28-26-24-22-12-10-8-6-4-2/h7,9,13-14,16-17,19-20,31-32,34, 36-37,39H,3-6,8,10-12,15,18,21-30H2,1-2H3,(H,35,38)/b9-7+,14-13+,17-16+,20-19+/t 31-,32+,34-/m0/s1
SMILES	[C@](CO)([H])(NC(CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCC CC
MS Spectra	-      Predict MS/MS spectrum ([M-H]-)
Status	Active (generated by computational methods)