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	LMSP0501AB05
Common Name	LacCer(d18:1/20:0)
Systematic Name	N-(eicosanoyl)-1-b-lactosyl-sphing-4-enine
Synonyms	-
Exact Mass	917.6803 (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	C50H95NO13
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	44260142
InChIKey	FGJIXPPBZNPEHW-CWKGUOASSA-N
InChI	InChI=1S/C50H95NO13/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(55)5 1-38(39(54)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)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/h31,33,38-41,43-50,52-54,56-60 H,3-30,32,34-37H2,1-2H3,(H,51,55)/b33-31+/t38-,39+,40?,41?,43-,44-,45+,46?,47?,4 8+,49+,50-/m0/s1
SMILES	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@ H](O)C2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 64 Rings 2 Aromatic Rings 0 Rotatable Bonds 40   van der Waals Molecular Volume 968.83 Topological Polar Surface Area 232.00 Hydrogen Bond Donors 9 Hydrogen Bond Acceptors 14   logP 11.06 Molar Refractivity 256.90