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	LMSP0501AB03
Common Name	LacCer(d18:1/16:0)
Systematic Name	N-(hexadecanoyl)-1-b-lactosyl-sphing-4-enine
Synonyms	-
Exact Mass	861.6177 (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	C46H87NO13
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	44260140
InChIKey	HLIJNIKSBCIDGO-BOEMMDMSSA-N
InChI	InChI=1S/C46H87NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(50)34(47-38(51)3 0-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-57-45-43(56)41(54)44(37(32-49)59-45)6 0-46-42(55)40(53)39(52)36(31-48)58-46/h27,29,34-37,39-46,48-50,52-56H,3-26,28,30 -33H2,1-2H3,(H,47,51)/b29-27+/t34-,35+,36?,37?,39-,40-,41+,42?,43?,44+,45+,46-/m 0/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)CCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 60 Rings 2 Aromatic Rings 0 Rotatable Bonds 36   van der Waals Molecular Volume 899.63 Topological Polar Surface Area 232.00 Hydrogen Bond Donors 9 Hydrogen Bond Acceptors 14   logP 9.50 Molar Refractivity 238.43