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	LMSP0506AH03
Common Name	-
Systematic Name	GalNAcα1-3GalNAcβ1-3Galα1-3(GalNAcβ1-4Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ- Cer(d18:1/20:0)
Synonyms	-
Exact Mass	2054.1035 (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	C94H167N5O43
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem Compound ID (CID)	44261870
InChIKey	RSZTYQFXONQPMJ-XXSOGYNJSA-N
InChI	InChI=1S/C94H167N5O43/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-62( 112)99-52(53(111)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)46-127-91-77(123)75( 121)83(59(44-105)134-91)139-94-80(126)86(142-93-79(125)85(70(116)57(42-103)132-9 3)141-90-66(98-51(6)110)84(69(115)56(41-102)131-90)140-89-64(96-49(4)108)73(119) 68(114)55(40-101)130-89)71(117)61(136-94)47-128-87-65(97-50(5)109)74(120)81(58(4 3-104)133-87)138-92-78(124)76(122)82(60(45-106)135-92)137-88-63(95-48(3)107)72(1 18)67(113)54(39-100)129-88/h35,37,52-61,63-94,100-106,111,113-126H,7-34,36,38-47 H2,1-6H3,(H,95,107)(H,96,108)(H,97,109)(H,98,110)(H,99,112)/b37-35+/t52-,53+,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	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]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=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 142 Rings 8 Aromatic Rings 0 Rotatable Bonds 62   van der Waals Molecular Volume 1953.01 Topological Polar Surface Area 754.80 Hydrogen Bond Donors 27 Hydrogen Bond Acceptors 43   logP 8.88 Molar Refractivity 517.39