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	LMSP05019CWJ
Common Name	GlcCer(t21:0/30:0)
Systematic Name	N-(triacontanoyl)-1-β-glucosyl-4R-hydroxyheneicosasphinganine
Synonyms	-
Exact Mass	955.8415 (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	C57H113NO9
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	FPOKXXJHPGMIEA-XZSUJXBWSA-N
InChI	InChI=1S/C57H113NO9/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-3 2-34-36-38-40-42-44-46-52(61)58-49(48-66-57-56(65)55(64)54(63)51(47-59)67-57)53( 62)50(60)45-43-41-39-37-35-33-31-18-16-14-12-10-8-6-4-2/h49-51,53-57,59-60,62-65 H,3-48H2,1-2H3,(H,58,61)/t49-,50+,51+,53-,54+,55?,56?,57+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC) =O)[C@]([H])(O)[C@@H](CCCCCCCCCCCCCCCCC)O
MS Spectra	-
Status	Active (generated by computational methods)