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	LMSP02029ACN
Common Name	Cer(d15:0/18:1(9Z)(2OH[R]))
Systematic Name	N-(2R-hydroxy-9Z-octadecenoyl)-pentadecasphinganine
Synonyms	Cer(d33:1h); Cer(d15:0/18:1h)
Exact Mass	539.4914 (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	C33H65NO4
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acylsphinganines (dihydroceramides) [SP0202]
PubChem Compound ID (CID)	-
InChIKey	ZUMQDRRLDBHRDA-DXADHBMBSA-N
InChI	InChI=1S/C33H65NO4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-32(37)33(38)34-30 (29-35)31(36)27-25-23-21-19-14-12-10-8-6-4-2/h16-17,30-32,35-37H,3-15,18-29H2,1- 2H3,(H,34,38)/b17-16-/t30-,31+,32+/m0/s1
SMILES	[C@](CO)([H])(NC([C@H](O)CCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)