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	LMSP02039AUX
Common Name	Cer(t21:0/16:0)
Systematic Name	N-(hexadecanoyl)-4R-hydroxyheneicosasphinganine
Synonyms	-
Exact Mass	597.5696 (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	C37H75NO4
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acyl-4-hydroxysphinganines (phytoceramides) [SP0203]
PubChem Compound ID (CID)	-
InChIKey	HJKMHJSAFPXRTD-NIOPZXMRSA-N
InChI	InChI=1S/C37H75NO4/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-35(40)37(42)34 (33-39)38-36(41)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h34-35,37,39-40,42H,3-3 3H2,1-2H3,(H,38,41)/t34-,35+,37-/m0/s1
SMILES	[C@](CO)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M-H]-)
Status	Active (generated by computational methods)