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	LMSP0505CJ01
Common Name	-
Systematic Name	Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ- Cer(d18:1/16:0)
Synonyms	-
Exact Mass	1883.9980 (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	C86H153N3O41
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem Compound ID (CID)	44261460
InChIKey	ORLOKRXKNNVDJY-IJHKYQGISA-N
InChI	InChI=1S/C86H153N3O41/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-47(98)46(89-54( 99)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)41-115-81-69(112)65(108)72(51(38-9 3)123-81)124-85-70(113)77(60(103)49(36-91)119-85)129-79-55(87-44(5)96)75(127-83- 67(110)63(106)58(101)43(4)117-83)74(53(40-95)122-79)126-86-71(114)78(61(104)50(3 7-92)120-86)130-80-56(88-45(6)97)76(128-84-68(111)64(107)59(102)48(35-90)118-84) 73(52(39-94)121-80)125-82-66(109)62(105)57(100)42(3)116-82/h31,33,42-43,46-53,55 -86,90-95,98,100-114H,7-30,32,34-41H2,1-6H3,(H,87,96)(H,88,97)(H,89,99)/b33-31+/ t42?,43?,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+,83+,84- ,85-,86-/m0/s1
SMILES	CC(=O)NC1[C@@H](O[C@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)[C@H](O[C@@H]2OC(CO)[C@H](O)[C @H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[ C@H](O)[C@H](O)C4O)C3NC(C)=O)C2O)C(CO)O[C@H]1O[C@H]1[C@@H](O)C(CO)O[C@@H](O[C@@H ]2C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H ]2O)C1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 130 Rings 8 Aromatic Rings 0 Rotatable Bonds 54   van der Waals Molecular Volume 1780.31 Topological Polar Surface Area 696.60 Hydrogen Bond Donors 25 Hydrogen Bond Acceptors 41   logP 8.52 Molar Refractivity 471.93