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	LMSP0505CJ02
Common Name	-
Systematic Name	Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ- Cer(d18:1/18:0)
Synonyms	-
Exact Mass	1912.0293 (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	C88H157N3O41
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem Compound ID (CID)	44261461
InChIKey	RXJMANIHYPQAAS-GQNYGLIASA-N
InChI	InChI=1S/C88H157N3O41/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-56(101)91 -48(49(100)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)43-117-83-71(114)67(110)74 (53(40-95)125-83)126-87-72(115)79(62(105)51(38-93)121-87)131-81-57(89-46(5)98)77 (129-85-69(112)65(108)60(103)45(4)119-85)76(55(42-97)124-81)128-88-73(116)80(63( 106)52(39-94)122-88)132-82-58(90-47(6)99)78(130-86-70(113)66(109)61(104)50(37-92 )120-86)75(54(41-96)123-82)127-84-68(111)64(107)59(102)44(3)118-84/h33,35,44-45, 48-55,57-88,92-97,100,102-116H,7-32,34,36-43H2,1-6H3,(H,89,98)(H,90,99)(H,91,101 )/b35-33+/t44?,45?,48-,49+,50?,51?,52?,53?,54?,55?,57?,58?,59+,60+,61-,62-,63-,6 4?,65?,66-,67+,68-,69-,70?,71?,72?,73?,74+,75+,76+,77+,78+,79-,80-,81-,82-,83+,8 4+,85+,86-,87-,88-/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)CCCCCCCCCCCCCCCCC)[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 132 Rings 8 Aromatic Rings 0 Rotatable Bonds 56   van der Waals Molecular Volume 1814.91 Topological Polar Surface Area 696.60 Hydrogen Bond Donors 25 Hydrogen Bond Acceptors 41   logP 9.30 Molar Refractivity 481.16