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	LMSP0506AH01
Common Name	-
Systematic Name	GalNAcα1-3GalNAcβ1-3Galα1-3(GalNAcβ1-4Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ- Cer(d18:1/16:0)
Synonyms	-
Exact Mass	1998.0409 (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	C90H159N5O43
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem Compound ID (CID)	44261868
InChIKey	KLWPHAAYLGNDLS-PODFLKALSA-N
InChI	InChI=1S/C90H159N5O43/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49(107)48(95-58 (108)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)42-123-87-73(119)71(117)79(55(40 -101)130-87)135-90-76(122)82(138-89-75(121)81(66(112)53(38-99)128-89)137-86-62(9 4-47(6)106)80(65(111)52(37-98)127-86)136-85-60(92-45(4)104)69(115)64(110)51(36-9 7)126-85)67(113)57(132-90)43-124-83-61(93-46(5)105)70(116)77(54(39-100)129-83)13 4-88-74(120)72(118)78(56(41-102)131-88)133-84-59(91-44(3)103)68(114)63(109)50(35 -96)125-84/h31,33,48-57,59-90,96-102,107,109-122H,7-30,32,34-43H2,1-6H3,(H,91,10 3)(H,92,104)(H,93,105)(H,94,106)(H,95,108)/b33-31+/t48-,49+,50?,51?,52?,53?,54?, 55?,56?,57?,59?,60?,61?,62?,63-,64-,65-,66-,67-,68+,69+,70+,71+,72+,73?,74?,75?, 76?,77+,78-,79+,80+,81-,82-,83+,84-,85?,86-,87+,88-,89?,90-/m0/s1
SMILES	CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[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 138 Rings 8 Aromatic Rings 0 Rotatable Bonds 58   van der Waals Molecular Volume 1883.81 Topological Polar Surface Area 754.80 Hydrogen Bond Donors 27 Hydrogen Bond Acceptors 43   logP 7.32 Molar Refractivity 498.93