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	LMSP02039AEA
Common Name	Cer(t15:0/18:3(6Z,9Z,12Z))
Systematic Name	N-(6Z,9Z,12Z-octadecatrienoyl)-4R-hydroxypentadecasphinganine
Synonyms	-
Exact Mass	535.4601 (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	C33H61NO4
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acyl-4-hydroxysphinganines (phytoceramides) [SP0203]
PubChem Compound ID (CID)	-
InChIKey	NTLBMJQZCAGPDS-BDAJEDGMSA-N
InChI	InChI=1S/C33H61NO4/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-32(37)34-30(29 -35)33(38)31(36)27-25-23-21-19-12-10-8-6-4-2/h11,13,15-16,18,20,30-31,33,35-36,3 8H,3-10,12,14,17,19,21-29H2,1-2H3,(H,34,37)/b13-11-,16-15-,20-18-/t30-,31+,33-/m 0/s1
SMILES	[C@](CO)([H])(NC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M-H]-)
Status	Active (generated by computational methods)