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	LMSP0506AH04
Common Name	-
Systematic Name	GalNAcα1-3GalNAcβ1-3Galα1-3(GalNAcβ1-4Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ- Cer(d18:1/22:0)
Synonyms	-
Exact Mass	2082.1348 (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	C96H171N5O43
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem Compound ID (CID)	44261871
InChIKey	UJZVLDHQKHVFIX-WQDVFLKHSA-N
InChI	InChI=1S/C96H171N5O43/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38- 40-64(114)101-54(55(113)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)48-129-93-79( 125)77(123)85(61(46-107)136-93)141-96-82(128)88(144-95-81(127)87(72(118)59(44-10 5)134-95)143-92-68(100-53(6)112)86(71(117)58(43-104)133-92)142-91-66(98-51(4)110 )75(121)70(116)57(42-103)132-91)73(119)63(138-96)49-130-89-67(99-52(5)111)76(122 )83(60(45-106)135-89)140-94-80(126)78(124)84(62(47-108)137-94)139-90-65(97-50(3) 109)74(120)69(115)56(41-102)131-90/h37,39,54-63,65-96,102-108,113,115-128H,7-36, 38,40-49H2,1-6H3,(H,97,109)(H,98,110)(H,99,111)(H,100,112)(H,101,114)/b39-37+/t5 4-,55+,56?,57?,58?,59?,60?,61?,62?,63?,65?,66?,67?,68?,69-,70-,71-,72-,73-,74+,7 5+,76+,77+,78+,79?,80?,81?,82?,83+,84-,85+,86+,87-,88-,89+,90-,91?,92-,93+,94-,9 5?,96-/m0/s1
SMILES	CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(C O)[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 144 Rings 8 Aromatic Rings 0 Rotatable Bonds 64   van der Waals Molecular Volume 1987.61 Topological Polar Surface Area 754.80 Hydrogen Bond Donors 27 Hydrogen Bond Acceptors 43   logP 9.66 Molar Refractivity 526.63