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	LMSP0505CH01
Common Name	-
Systematic Name	Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1- 3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms	-
Exact Mass	2249.1302 (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	C100H176N4O51
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem Compound ID (CID)	44261444
InChIKey	NSCKXSMBRWRNQU-ZXMAVXKWSA-N
InChI	InChI=1S/C100H176N4O51/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-51(116)50(104 -60(117)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)44-136-94-78(132)74(128)83(57 (41-110)146-94)148-99-80(134)90(69(123)54(38-107)141-99)155-93-63(103-49(7)115)8 7(152-96-76(130)72(126)65(119)46(4)138-96)85(59(43-112)145-93)150-100-81(135)88( 67(121)55(39-108)142-100)153-91-61(101-47(5)113)70(124)82(56(40-109)143-91)147-9 8-79(133)89(68(122)53(37-106)140-98)154-92-62(102-48(6)114)86(151-95-75(129)71(1 25)64(118)45(3)137-95)84(58(42-111)144-92)149-97-77(131)73(127)66(120)52(36-105) 139-97/h32,34,45-46,50-59,61-100,105-112,116,118-135H,8-31,33,35-44H2,1-7H3,(H,1 01,113)(H,102,114)(H,103,115)(H,104,117)/b34-32+/t45?,46?,50-,51+,52?,53?,54?,55 ?,56?,57?,58?,59?,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+,87+,88-,89-,90-,91-,92-,93-,94+,95+,96 +,97-,98-,99-,100-/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(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H ]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4 O)[C@H](O)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 155 Rings 10 Aromatic Rings 0 Rotatable Bonds 61   van der Waals Molecular Volume 2094.05 Topological Polar Surface Area 867.91 Hydrogen Bond Donors 31 Hydrogen Bond Acceptors 51   logP 7.75 Molar Refractivity 554.89