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	LMSP02019BKO
Common Name	Cer(d18:1(8E)/13:0(2OH[R]))
Systematic Name	N-(2R-hydroxydodecanoyl)-8E-sphingenine
Synonyms	Cer(d31:1h); Cer(d18:1/13:0h)
Exact Mass	511.4601 (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	C31H61NO4
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acylsphingosines (ceramides) [SP0201]
PubChem Compound ID (CID)	-
InChIKey	QNBHJZCMHOEUBT-YWBURZAWSA-N
InChI	InChI=1S/C31H61NO4/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(34)28(27-33)32-31 (36)30(35)26-24-22-20-17-12-10-8-6-4-2/h16,18,28-30,33-35H,3-15,17,19-27H2,1-2H3 ,(H,32,36)/b18-16+/t28-,29+,30+/m0/s1
SMILES	[C@](CO)([H])(NC([C@H](O)CCCCCCCCCCC)=O)[C@]([H])(O)CCCC/C=C/CCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)