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	LMSP0504AE02
Common Name	-
Systematic Name	Galα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms	-
Exact Mass	1562.8920 (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	C74H134N2O32
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-3GlcNAcβ1-3Galβ1-4Glc- (Lacto series) [SP0504]
PubChem Compound ID (CID)	44260645
InChIKey	YJEAOUVTSAJPBO-CEWVYDINSA-N
InChI	InChI=1S/C74H134N2O32/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-50(84)76-4 3(44(83)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-97-70-62(95)59(92)64(49(39- 81)103-70)104-73-63(96)66(55(88)47(37-79)101-73)106-69-51(75-42(4)82)65(54(87)46 (36-78)99-69)105-74-68(108-71-60(93)57(90)52(85)41(3)98-71)67(56(89)48(38-80)102 -74)107-72-61(94)58(91)53(86)45(35-77)100-72/h31,33,41,43-49,51-74,77-81,83,85-9 6H,5-30,32,34-40H2,1-4H3,(H,75,82)(H,76,84)/b33-31+/t41?,43-,44+,45?,46?,47?,48? ,49?,51?,52+,53-,54+,55-,56-,57?,58-,59+,60-,61?,62?,63?,64+,65+,66-,67-,68?,69- ,70+,71+,72?,73-,74-/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](O)C3O)C2O [C@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)[C@H](O)C(CO)O[C@H]1O[C@@H]1C(O)[C@H](O[C@H]2[C @H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC2CO )OC(CO)[C@@H]1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 108 Rings 6 Aromatic Rings 0 Rotatable Bonds 50   van der Waals Molecular Volume 1509.96 Topological Polar Surface Area 545.52 Hydrogen Bond Donors 20 Hydrogen Bond Acceptors 32   logP 9.33 Molar Refractivity 400.10