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	LMSP02029AVR
Common Name	Cer(d21:0/32:0)
Systematic Name	N-(dotriacontanoyl)-heneicosasphinganine
Synonyms	-
Exact Mass	805.8251 (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	C53H107NO3
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acylsphinganines (dihydroceramides) [SP0202]
PubChem Compound ID (CID)	-
InChIKey	QIRWAZMEEBFPJX-MTIDNABOSA-N
InChI	InChI=1S/C53H107NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-3 2-33-35-37-39-41-43-45-47-49-53(57)54-51(50-55)52(56)48-46-44-42-40-38-36-34-20- 18-16-14-12-10-8-6-4-2/h51-52,55-56H,3-50H2,1-2H3,(H,54,57)/t51-,52+/m0/s1
SMILES	[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCCC CC
MS Spectra	-      Predict MS/MS spectrum ([M-H]-)
Status	Active (generated by computational methods)