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	LMSP0505CL03
Common Name	-
Systematic Name	Galβ1-4GlcNAcβ1-3(Fucα1-2Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1- 4Glcβ-Cer(d18:1/20:0)
Synonyms	-
Exact Mass	2159.1349 (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	C98H174N4O47
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem Compound ID (CID)	44261478
InChIKey	OPNGSZDCELQOFF-MBYUWWMYSA-N
InChI	InChI=1S/C98H174N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-62( 114)102-52(53(113)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)46-132-93-80(129)77 (126)86(60(45-109)141-93)145-96-81(130)87(69(118)56(41-105)136-96)147-91-65(101- 51(6)112)73(122)84(59(44-108)140-91)144-97-82(131)88(148-92-64(100-50(5)111)72(1 21)83(58(43-107)139-92)143-95-79(128)75(124)67(116)54(39-103)135-95)70(119)61(14 2-97)47-133-90-63(99-49(4)110)71(120)85(57(42-106)138-90)146-98-89(76(125)68(117 )55(40-104)137-98)149-94-78(127)74(123)66(115)48(3)134-94/h35,37,48,52-61,63-98, 103-109,113,115-131H,7-34,36,38-47H2,1-6H3,(H,99,110)(H,100,111)(H,101,112)(H,10 2,114)/b37-35+/t48?,52-,53+,54?,55?,56?,57?,58?,59?,60?,61?,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-/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)CCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCC CCCCCCCCC)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 149 Rings 9 Aromatic Rings 0 Rotatable Bonds 63   van der Waals Molecular Volume 2036.65 Topological Polar Surface Area 806.92 Hydrogen Bond Donors 29 Hydrogen Bond Acceptors 47   logP 9.02 Molar Refractivity 539.58