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	LMSP02029ADG
Common Name	Cer(d15:0/20:4(6E,8Z,11Z,14Z))
Systematic Name	N-(6E,8Z,11Z,14Z-eicosatetraenoyl)-pentadecasphinganine
Synonyms	-
Exact Mass	545.4808 (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	C35H63NO3
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acylsphinganines (dihydroceramides) [SP0202]
PubChem Compound ID (CID)	-
InChIKey	FDDJRHYVYNZUQZ-QBLOBDHLSA-N
InChI	InChI=1S/C35H63NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-35(39)36 -33(32-37)34(38)30-28-26-24-22-14-12-10-8-6-4-2/h11,13,16-17,19-21,23,33-34,37-3 8H,3-10,12,14-15,18,22,24-32H2,1-2H3,(H,36,39)/b13-11-,17-16-,20-19-,23-21+/t33- ,34+/m0/s1
SMILES	[C@](CO)([H])(NC(CCCC/C=C/C=C\C/C=C\C/C=C\CCCCC)=O)[C@]([H])(O)CCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M-H]-)
Status	Active (generated by computational methods)