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	LMSP05019CUQ
Common Name	GlcCer(t21:0/16:0)
Systematic Name	N-(hexadecanoyl)-1-β-glucosyl-4R-hydroxyheneicosasphinganine
Synonyms	-
Exact Mass	759.6224 (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	C43H85NO9
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	KOAPRSWVAWXPCX-KIDOPSRGSA-N
InChI	InChI=1S/C43H85NO9/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(46)39(48)35 (34-52-43-42(51)41(50)40(49)37(33-45)53-43)44-38(47)32-30-28-26-24-22-19-16-14-1 2-10-8-6-4-2/h35-37,39-43,45-46,48-51H,3-34H2,1-2H3,(H,44,47)/t35-,36+,37+,39-,4 0+,41?,42?,43+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O )[C@@H](CCCCCCCCCCCCCCCCC)O
MS Spectra	-
Status	Active (generated by computational methods)