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	LMSP05019IMB
Common Name	LacCer(d21:0/17:0)
Systematic Name	N-(heptadecanoyl)-1-β-lactosyl-heneicosasphinganine
Synonyms	-
Exact Mass	919.6960 (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	C50H97NO13
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	NRXOINBVFYJFBX-NTMSRQIKSA-N
InChI	InChI=1S/C50H97NO13/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-39(54)38(5 1-42(55)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2)37-61-49-47(60)45(58)48(41(3 6-53)63-49)64-50-46(59)44(57)43(56)40(35-52)62-50/h38-41,43-50,52-54,56-60H,3-37 H2,1-2H3,(H,51,55)/t38-,39+,40+,41+,43-,44?,45?,46?,47?,48+,49+,50-/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)C(O)C2O)C(O)C1O)([H])(N C(CCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)