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	LMSP02039AAV
Common Name	Cer(t14:0/17:2(9Z,12Z))
Systematic Name	N-(9Z,12Z-heptadecadienoyl)-4R-hydroxytetradecasphinganine
Synonyms	-
Exact Mass	509.4444 (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	C31H59NO4
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acyl-4-hydroxysphinganines (phytoceramides) [SP0203]
PubChem Compound ID (CID)	-
InChIKey	VAEMYDBYCUYKNC-TURSYHFQSA-N
InChI	InChI=1S/C31H59NO4/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-30(35)32-28(27-33 )31(36)29(34)25-23-21-19-12-10-8-6-4-2/h9,11,14-15,28-29,31,33-34,36H,3-8,10,12- 13,16-27H2,1-2H3,(H,32,35)/b11-9-,15-14-/t28-,29+,31-/m0/s1
SMILES	[C@](CO)([H])(NC(CCCCCCC/C=C\C/C=C\CCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M-H]-)
Status	Active (generated by computational methods)