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	LMSP05019CVG
Common Name	GlcCer(t21:0/19:0)
Systematic Name	N-(nonadecanoyl)-1-β-glucosyl-4R-hydroxyheneicosasphinganine
Synonyms	-
Exact Mass	801.6694 (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	C46H91NO9
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	TULWUBSCNWELRB-VSGGXBOVSA-N
InChI	InChI=1S/C46H91NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(50)47-38 (37-55-46-45(54)44(53)43(52)40(36-48)56-46)42(51)39(49)34-32-30-28-26-24-22-20-1 8-16-14-12-10-8-6-4-2/h38-40,42-46,48-49,51-54H,3-37H2,1-2H3,(H,47,50)/t38-,39+, 40+,42-,43+,44?,45?,46+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCC)=O)[C@]([H] )(O)[C@@H](CCCCCCCCCCCCCCCCC)O
MS Spectra	-
Status	Active (generated by computational methods)