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	LMSP0506AI03
Common Name	-
Systematic Name	GalNAcα1-3GalNAcβ1-3Galα1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms	-
Exact Mass	1851.0241 (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	C86H154N4O38
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem Compound ID (CID)	44261878
InChIKey	CWEGPGACJOOUOE-BOGPULRDSA-N
InChI	InChI=1S/C86H154N4O38/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-58( 101)90-49(50(100)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)44-115-83-72(112)70(1 10)76(56(43-96)122-83)125-86-74(114)79(66(106)57(123-86)45-116-80-60(88-47(4)98) 68(108)75(55(42-95)121-80)124-84-71(111)69(109)63(103)52(39-92)119-84)128-85-73( 113)78(65(105)54(41-94)120-85)127-82-61(89-48(5)99)77(64(104)53(40-93)118-82)126 -81-59(87-46(3)97)67(107)62(102)51(38-91)117-81/h34,36,49-57,59-86,91-96,100,102 -114H,6-33,35,37-45H2,1-5H3,(H,87,97)(H,88,98)(H,89,99)(H,90,101)/b36-34+/t49-,5 0+,51?,52?,53?,54?,55?,56?,57?,59?,60?,61?,62-,63-,64-,65-,66-,67+,68+,69-,70+,7 1?,72?,73?,74?,75+,76+,77+,78-,79-,80+,81?,82-,83+,84-,85?,86-/m0/s1
SMILES	CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO) [C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3 OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5N C(C)=O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)[C@H](O)/C=C/CCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 128 Rings 7 Aromatic Rings 0 Rotatable Bonds 58   van der Waals Molecular Volume 1774.66 Topological Polar Surface Area 664.71 Hydrogen Bond Donors 24 Hydrogen Bond Acceptors 38   logP 9.20 Molar Refractivity 470.11