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	LMSP05019BHT
Common Name	GlcCer(d17:0/30:0)
Systematic Name	N-(triacontanoyl)-1-β-glucosyl-heptadecasphinganine
Synonyms	-
Exact Mass	883.7840 (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	C53H105NO8
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	PDKUMDXSUSEPGT-VHKATRIDSA-N
InChI	InChI=1S/C53H105NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-3 0-31-33-35-37-39-41-43-49(57)54-46(45-61-53-52(60)51(59)50(58)48(44-55)62-53)47( 56)42-40-38-36-34-32-16-14-12-10-8-6-4-2/h46-48,50-53,55-56,58-60H,3-45H2,1-2H3, (H,54,57)/t46-,47+,48+,50+,51?,52?,53+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC) =O)[C@]([H])(O)CCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)