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	LMSP0503AD08
Common Name	-
Systematic Name	Galβ1-4GalNAcβ1-3Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms	-
Exact Mass	1730.0230 (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	C84H151N3O33
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	GalNAcβ1-4Galβ1-4Glc- (Ganglio series) [SP0503]
PubChem Compound ID (CID)	44260515
InChIKey	ZIOBWMZVUOKVLM-UOZLMONMSA-N
InChI	InChI=1S/C84H151N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-3 4-36-38-40-42-60(97)87-52(53(96)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-109 -81-71(106)68(103)76(58(47-92)114-81)118-83-72(107)69(104)75(59(48-93)115-83)116 -80-62(86-51(4)95)77(64(99)55(44-89)110-80)119-84-73(108)78(65(100)56(45-90)112- 84)120-79-61(85-50(3)94)66(101)74(57(46-91)113-79)117-82-70(105)67(102)63(98)54( 43-88)111-82/h19-20,39,41,52-59,61-84,88-93,96,98-108H,5-18,21-38,40,42-49H2,1-4 H3,(H,85,94)(H,86,95)(H,87,97)/b20-19-,41-39+/t52-,53+,54?,55?,56?,57?,58?,59?,6 1?,62?,63-,64-,65-,66+,67-,68+,69+,70?,71?,72?,73?,74-,75-,76+,77+,78-,79-,80-,8 1+,82-,83-,84-/m0/s1
SMILES	CC(=O)NC1[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@H](O[C@@H]4OC(CO)[C @H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@@H](O)C(CO)O[C@H]1O[C@H]1C(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/CC CCCCCCCCCCC)C(O)[C@H]2O)C(O)[C@H]1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 120 Rings 6 Aromatic Rings 0 Rotatable Bonds 59   van der Waals Molecular Volume 1697.47 Topological Polar Surface Area 574.62 Hydrogen Bond Donors 21 Hydrogen Bond Acceptors 33   logP 11.63 Molar Refractivity 450.44