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	LMSP0505CJ08
Common Name	-
Systematic Name	Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ- Cer(d18:1/26:1(17Z))
Synonyms	-
Exact Mass	2022.1388 (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	C96H171N3O41
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem Compound ID (CID)	44261467
InChIKey	MGIVRQPEDRFHMR-NRVBXDRCSA-N
InChI	InChI=1S/C96H171N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34- 36-38-40-42-44-64(109)99-56(57(108)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)51 -125-91-79(122)75(118)82(61(48-103)133-91)134-95-80(123)87(70(113)59(46-101)129- 95)139-89-65(97-54(5)106)85(137-93-77(120)73(116)68(111)53(4)127-93)84(63(50-105 )132-89)136-96-81(124)88(71(114)60(47-102)130-96)140-90-66(98-55(6)107)86(138-94 -78(121)74(117)69(112)58(45-100)128-94)83(62(49-104)131-90)135-92-76(119)72(115) 67(110)52(3)126-92/h21-22,41,43,52-53,56-63,65-96,100-105,108,110-124H,7-20,23-4 0,42,44-51H2,1-6H3,(H,97,106)(H,98,107)(H,99,109)/b22-21-,43-41+/t52?,53?,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-/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)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](O)/C=C/CCCCCCCCC CCCC)C(O)[C@H]2O)C1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 140 Rings 8 Aromatic Rings 0 Rotatable Bonds 63   van der Waals Molecular Volume 1950.67 Topological Polar Surface Area 696.60 Hydrogen Bond Donors 25 Hydrogen Bond Acceptors 41   logP 12.20 Molar Refractivity 518.00