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	LMSP0503AP06
Common Name	-
Systematic Name	GalNAcβ1-4(Galα1-3Galβ1-4GlcNAcβ1-3)Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms	-
Exact Mass	1732.0386 (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	C84H153N3O33
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	GalNAcβ1-4Galβ1-4Glc- (Ganglio series) [SP0503]
PubChem Compound ID (CID)	44260609
InChIKey	PGPCKVWDYXWTGQ-YPQPIMGZSA-N
InChI	InChI=1S/C84H153N3O33/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)69(104)75(58(47-92)114-81)117-84-73(108)78(76(59(48-93)115-84)118-79- 61(85-50(3)94)66(101)63(98)54(43-88)110-79)120-80-62(86-51(4)95)67(102)74(57(46- 91)113-80)116-83-72(107)77(65(100)56(45-90)112-83)119-82-70(105)68(103)64(99)55( 44-89)111-82/h39,41,52-59,61-84,88-93,96,98-108H,5-38,40,42-49H2,1-4H3,(H,85,94) (H,86,95)(H,87,97)/b41-39+/t52-,53+,54?,55?,56?,57?,58?,59?,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/s 1
SMILES	CC(=O)NC1[C@@H](OC(CO)[C@H](O)[C@@H]1O)O[C@@H]1[C@H](O[C@@H]2OC(CO)[C@@H](O[C@@H ]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3O)[C@H](O)C2NC(C)=O)C( O)[C@@H](OC1CO)O[C@@H]1C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@H ](O)/C=C/CCCCCCCCCCCCC)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 60   van der Waals Molecular Volume 1700.11 Topological Polar Surface Area 574.62 Hydrogen Bond Donors 21 Hydrogen Bond Acceptors 33   logP 11.85 Molar Refractivity 450.53