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	LMSP05019FXC
Common Name	GalCer(d21:0/15:0)
Systematic Name	N-(pentadecanoyl)-1-β-galactosyl-heneicosasphinganine
Synonyms	-
Exact Mass	729.6119 (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	C42H83NO8
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	QDRWALRDFBOQSN-BLDOTYRCSA-N
InChI	InChI=1S/C42H83NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-36(45)35(34 -50-42-41(49)40(48)39(47)37(33-44)51-42)43-38(46)32-30-28-26-24-22-16-14-12-10-8 -6-4-2/h35-37,39-42,44-45,47-49H,3-34H2,1-2H3,(H,43,46)/t35-,36+,37+,39-,40?,41? ,42+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCC)=O)[C@]([H])(O)C CCCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)