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	LMSP0505CL04
Common Name	-
Systematic Name	Galβ1-4GlcNAcβ1-3(Fucα1-2Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1- 4Glcβ-Cer(d18:1/22:0)
Synonyms	-
Exact Mass	2187.1662 (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	C100H178N4O47
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem Compound ID (CID)	44261479
InChIKey	VZBALCYLVUBBGG-BVBVUAPCSA-N
InChI	InChI=1S/C100H178N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38 -40-64(116)104-54(55(115)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)48-134-95-82 (131)79(128)88(62(47-111)143-95)147-98-83(132)89(71(120)58(43-107)138-98)149-93- 67(103-53(6)114)75(124)86(61(46-110)142-93)146-99-84(133)90(150-94-66(102-52(5)1 13)74(123)85(60(45-109)141-94)145-97-81(130)77(126)69(118)56(41-105)137-97)72(12 1)63(144-99)49-135-92-65(101-51(4)112)73(122)87(59(44-108)140-92)148-100-91(78(1 27)70(119)57(42-106)139-100)151-96-80(129)76(125)68(117)50(3)136-96/h37,39,50,54 -63,65-100,105-111,115,117-133H,7-36,38,40-49H2,1-6H3,(H,101,112)(H,102,113)(H,1 03,114)(H,104,116)/b39-37+/t50?,54-,55+,56?,57?,58?,59?,60?,61?,62?,63?,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	CC1O[C@@H](OC2[C@@H](O[C@H]3C(CO)O[C@H](OCC4O[C@H](O[C@H]5C(CO)O[C@H](O[C@H]6C(O )[C@@H](O[C@H]7C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CC CCCCCCCCCCC)C(O)[C@@H]7O)OC(CO)[C@H]6O)C(NC(C)=O)[C@@H]5O)C(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)C5NC(C)=O)[C@@H]4O)C(NC(C)=O) [C@@H]3O)OC(CO)[C@@H](O)[C@H]2O)[C@H](O)C(O)[C@H]1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 151 Rings 9 Aromatic Rings 0 Rotatable Bonds 65   van der Waals Molecular Volume 2071.25 Topological Polar Surface Area 806.92 Hydrogen Bond Donors 29 Hydrogen Bond Acceptors 47   logP 9.80 Molar Refractivity 548.81