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	LMSP0505CJ07
Common Name	-
Systematic Name	Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ- Cer(d18:1/24:1(15Z))
Synonyms	-
Exact Mass	1994.1075 (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	C94H167N3O41
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem Compound ID (CID)	44261466
InChIKey	LNMBCWZNFUDLIL-YJHGJKTASA-N
InChI	InChI=1S/C94H167N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36- 38-40-42-62(107)97-54(55(106)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)49-123-8 9-77(120)73(116)80(59(46-101)131-89)132-93-78(121)85(68(111)57(44-99)127-93)137- 87-63(95-52(5)104)83(135-91-75(118)71(114)66(109)51(4)125-91)82(61(48-103)130-87 )134-94-79(122)86(69(112)58(45-100)128-94)138-88-64(96-53(6)105)84(136-92-76(119 )72(115)67(110)56(43-98)126-92)81(60(47-102)129-88)133-90-74(117)70(113)65(108)5 0(3)124-90/h21-22,39,41,50-51,54-61,63-94,98-103,106,108-122H,7-20,23-38,40,42-4 9H2,1-6H3,(H,95,104)(H,96,105)(H,97,107)/b22-21-,41-39+/t50?,51?,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-/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)CCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCC CC)C(O)[C@H]2O)C1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 138 Rings 8 Aromatic Rings 0 Rotatable Bonds 61   van der Waals Molecular Volume 1916.07 Topological Polar Surface Area 696.60 Hydrogen Bond Donors 25 Hydrogen Bond Acceptors 41   logP 11.42 Molar Refractivity 508.77