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	LMSP0506AI02
Common Name	-
Systematic Name	GalNAcα1-3GalNAcβ1-3Galα1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms	-
Exact Mass	1822.9928 (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	C84H150N4O38
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem Compound ID (CID)	44261877
InChIKey	BPOHKOPVYJTCME-MBUBLNBZSA-N
InChI	InChI=1S/C84H150N4O38/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-56(99)88- 47(48(98)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)42-113-81-70(110)68(108)74(54 (41-94)120-81)123-84-72(112)77(64(104)55(121-84)43-114-78-58(86-45(4)96)66(106)7 3(53(40-93)119-78)122-82-69(109)67(107)61(101)50(37-90)117-82)126-83-71(111)76(6 3(103)52(39-92)118-83)125-80-59(87-46(5)97)75(62(102)51(38-91)116-80)124-79-57(8 5-44(3)95)65(105)60(100)49(36-89)115-79/h32,34,47-55,57-84,89-94,98,100-112H,6-3 1,33,35-43H2,1-5H3,(H,85,95)(H,86,96)(H,87,97)(H,88,99)/b34-32+/t47-,48+,49?,50? ,51?,52?,53?,54?,55?,57?,58?,59?,60-,61-,62-,63-,64-,65+,66+,67-,68+,69?,70?,71? ,72?,73+,74+,75+,76-,77-,78+,79?,80-,81+,82-,83?,84-/m0/s1
SMILES	CCCCCCCCCCCCCCCCCC(=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]3OC (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)C5NC( 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 126 Rings 7 Aromatic Rings 0 Rotatable Bonds 56   van der Waals Molecular Volume 1740.06 Topological Polar Surface Area 664.71 Hydrogen Bond Donors 24 Hydrogen Bond Acceptors 38   logP 8.42 Molar Refractivity 460.88