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	LMSP05019IFE
Common Name	LacCer(d20:1(4E)/17:0)
Systematic Name	N-(heptadecanoyl)-1-β-lactosyl-4E-eicosasphingenine
Synonyms	-
Exact Mass	903.6647 (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	C49H93NO13
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	QHEVZSJGGRGTHL-MRFVMALPSA-N
InChI	InChI=1S/C49H93NO13/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-38(53)37(50-4 1(54)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)36-60-48-46(59)44(57)47(40(35-5 2)62-48)63-49-45(58)43(56)42(55)39(34-51)61-49/h30,32,37-40,42-49,51-53,55-59H,3 -29,31,33-36H2,1-2H3,(H,50,54)/b32-30+/t37-,38+,39+,40+,42-,43?,44?,45?,46?,47+, 48+,49-/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)/C=C/CCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)