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	LMSP05019CUO
Common Name	GlcCer(t21:0/15:0)
Systematic Name	N-(pentadecanoyl)-1-β-glucosyl-4R-hydroxyheneicosasphinganine
Synonyms	-
Exact Mass	745.6068 (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	C42H83NO9
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	FBVVLGNSFNDFLP-GDKCNXJDSA-N
InChI	InChI=1S/C42H83NO9/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-35(45)38(47)34 (33-51-42-41(50)40(49)39(48)36(32-44)52-42)43-37(46)31-29-27-25-23-21-16-14-12-1 0-8-6-4-2/h34-36,38-42,44-45,47-50H,3-33H2,1-2H3,(H,43,46)/t34-,35+,36+,38-,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@@H](CCCCCCCCCCCCCCCCC)O
MS Spectra	-
Status	Active (generated by computational methods)