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	LMSP0506AI01
Common Name	-
Systematic Name	GalNAcα1-3GalNAcβ1-3Galα1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms	-
Exact Mass	1794.9615 (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	C82H146N4O38
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem Compound ID (CID)	44261876
InChIKey	RKBYDGMFVVJATH-AEABHCPISA-N
InChI	InChI=1S/C82H146N4O38/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-46(96)45(86-54( 97)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)40-111-79-68(108)66(106)72(52(39-92 )118-79)121-82-70(110)75(62(102)53(119-82)41-112-76-56(84-43(4)94)64(104)71(51(3 8-91)117-76)120-80-67(107)65(105)59(99)48(35-88)115-80)124-81-69(109)74(61(101)5 0(37-90)116-81)123-78-57(85-44(5)95)73(60(100)49(36-89)114-78)122-77-55(83-42(3) 93)63(103)58(98)47(34-87)113-77/h30,32,45-53,55-82,87-92,96,98-110H,6-29,31,33-4 1H2,1-5H3,(H,83,93)(H,84,94)(H,85,95)(H,86,97)/b32-30+/t45-,46+,47?,48?,49?,50?, 51?,52?,53?,55?,56?,57?,58-,59-,60-,61-,62-,63+,64+,65-,66+,67?,68?,69?,70?,71+, 72+,73+,74-,75-,76+,77?,78-,79+,80-,81?,82-/m0/s1
SMILES	CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@ H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(C O)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C) =O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)[C@H](O)/C=C/CCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 124 Rings 7 Aromatic Rings 0 Rotatable Bonds 54   van der Waals Molecular Volume 1705.46 Topological Polar Surface Area 664.71 Hydrogen Bond Donors 24 Hydrogen Bond Acceptors 38   logP 7.64 Molar Refractivity 451.64