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	LMSP0508AA03
Common Name	-
Systematic Name	GlcNAcβ1-4Manβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms	-
Exact Mass	1120.7597 (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	C58H108N2O18
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	GlcNAcβ1-4Manβ1-4Glc- (Arthro series) [SP0508]
PubChem Compound ID (CID)	44261950
InChIKey	HLSJDAQSPFTWRE-AUIBWCIISA-N
InChI	InChI=1S/C58H108N2O18/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-46(6 6)60-41(42(65)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)39-73-57-52(71)50(69)55(4 4(37-62)75-57)78-58-53(72)51(70)54(45(38-63)76-58)77-56-47(59-40(3)64)49(68)48(6 7)43(36-61)74-56/h32,34,41-45,47-58,61-63,65,67-72H,4-31,33,35-39H2,1-3H3,(H,59, 64)(H,60,66)/b34-32+/t41-,42+,43?,44?,45?,47?,48+,49+,50+,51+,52?,53?,54+,55+,56 -,57+,58-/m0/s1
SMILES	CC(=O)NC1[C@@H](O)[C@H](O)C(CO)O[C@H]1O[C@H]1[C@H](O)C(O)[C@@H](OC1CO)O[C@H]1[C@ H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC1C O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 78 Rings 3 Aromatic Rings 0 Rotatable Bonds 44   van der Waals Molecular Volume 1147.18 Topological Polar Surface Area 322.09 Hydrogen Bond Donors 12 Hydrogen Bond Acceptors 18   logP 10.75 Molar Refractivity 304.18