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	LMSP02039AUO
Common Name	Cer(t21:0/13:0(2OH[R]))
Systematic Name	N-(2R-hydroxydodecanoyl)-4R-hydroxyheneicosasphinganine
Synonyms	Cer(t34:0h); Cer(t21:0/13:0h)
Exact Mass	571.5176 (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	C34H69NO5
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acyl-4-hydroxysphinganines (phytoceramides) [SP0203]
PubChem Compound ID (CID)	-
InChIKey	TVGWAUINBVCWIU-FWGCVNADSA-N
InChI	InChI=1S/C34H69NO5/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-31(37)33(39)30 (29-36)35-34(40)32(38)28-26-24-22-19-12-10-8-6-4-2/h30-33,36-39H,3-29H2,1-2H3,(H ,35,40)/t30-,31+,32+,33-/m0/s1
SMILES	[C@](CO)([H])(NC([C@H](O)CCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)