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	LMSP02019BB6
Common Name	Cer(d17:1(8E)/15:0)
Systematic Name	N-(pentadecanoyl)-4E-heptadecasphingenine
Synonyms	-
Exact Mass	509.4808 (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	C32H63NO3
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acylsphingosines (ceramides) [SP0201]
PubChem Compound ID (CID)	-
InChIKey	MYWOWKPDEHYEDG-JZVSTWMASA-N
InChI	InChI=1S/C32H63NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31(35)30(29-34)33-32(36 )28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,30-31,34-35H,3-16,18,20-29H2,1-2H3 ,(H,33,36)/b19-17+/t30-,31+/m0/s1
SMILES	[C@](CO)([H])(NC(CCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCC/C=C/CCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M-H]-)
Status	Active (generated by computational methods)