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	LMSP0505CK04
Common Name	-
Systematic Name	Galβ1-3GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms	-
Exact Mass	1822.0340 (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	C86H155N3O37
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem Compound ID (CID)	44261471
InChIKey	PEUILAAXNTTZQR-QXBASFCNSA-N
InChI	InChI=1S/C86H155N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37- 39-58(99)89-50(51(98)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)46-113-82-71(110) 68(107)74(56(44-94)120-82)121-85-72(111)78(64(103)54(42-92)117-85)126-81-60(88-4 9(5)97)77(124-83-69(108)66(105)61(100)47(3)114-83)75(57(45-95)119-81)122-86-73(1 12)79(65(104)55(43-93)118-86)125-80-59(87-48(4)96)76(63(102)53(41-91)115-80)123- 84-70(109)67(106)62(101)52(40-90)116-84/h36,38,47,50-57,59-86,90-95,98,100-112H, 6-35,37,39-46H2,1-5H3,(H,87,96)(H,88,97)(H,89,99)/b38-36+/t47?,50-,51+,52?,53?,5 4?,55?,56?,57?,59?,60?,61+,62-,63+,64-,65-,66?,67-,68+,69-,70?,71?,72?,73?,74+,7 5+,76+,77+,78-,79-,80-,81-,82+,83+,84-,85-,86-/m0/s1
SMILES	CC1O[C@@H](O[C@@H]2[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)C5O)C4NC(C)=O)C3O)C(CO)O[C@H](O[C@@H]3[C@H](O) C(CO)O[C@H](O[C@H]4C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@@H](O)/C= C/CCCCCCCCCCCCC)C(O)[C@@H]4O)C3O)C2NC(C)=O)[C@H](O)C(O)[C@H]1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 126 Rings 7 Aromatic Rings 0 Rotatable Bonds 58   van der Waals Molecular Volume 1757.51 Topological Polar Surface Area 635.61 Hydrogen Bond Donors 23 Hydrogen Bond Acceptors 37   logP 10.58 Molar Refractivity 465.85