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	LMSP0505CL02
Common Name	-
Systematic Name	Galβ1-4GlcNAcβ1-3(Fucα1-2Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1- 4Glcβ-Cer(d18:1/18:0)
Synonyms	-
Exact Mass	2131.1036 (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	C96H170N4O47
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem Compound ID (CID)	44261477
InChIKey	FGZOOROGTFLQOF-IPRALWHSSA-N
InChI	InChI=1S/C96H170N4O47/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-60(112)10 0-50(51(111)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)44-130-91-78(127)75(124)8 4(58(43-107)139-91)143-94-79(128)85(67(116)54(39-103)134-94)145-89-63(99-49(6)11 0)71(120)82(57(42-106)138-89)142-95-80(129)86(146-90-62(98-48(5)109)70(119)81(56 (41-105)137-90)141-93-77(126)73(122)65(114)52(37-101)133-93)68(117)59(140-95)45- 131-88-61(97-47(4)108)69(118)83(55(40-104)136-88)144-96-87(74(123)66(115)53(38-1 02)135-96)147-92-76(125)72(121)64(113)46(3)132-92/h33,35,46,50-59,61-96,101-107, 111,113-129H,7-32,34,36-45H2,1-6H3,(H,97,108)(H,98,109)(H,99,110)(H,100,112)/b35 -33+/t46?,50-,51+,52?,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+,85-,86-,87?,88 +,89-,90-,91+,92+,93-,94-,95-,96-/m0/s1
SMILES	CC1O[C@@H](OC2[C@@H](O[C@H]3C(CO)O[C@H](OCC4O[C@H](O[C@H]5C(CO)O[C@H](O[C@H]6C(O )[C@@H](O[C@H]7C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCC CCCCCCC)C(O)[C@@H]7O)OC(CO)[C@H]6O)C(NC(C)=O)[C@@H]5O)C(O)[C@H](O[C@H]5OC(CO)[C@ H](O[C@H]6OC(CO)[C@@H](O)[C@@H](O)C6O)[C@@H](O)C5NC(C)=O)[C@@H]4O)C(NC(C)=O)[C@@ H]3O)OC(CO)[C@@H](O)[C@H]2O)[C@H](O)C(O)[C@H]1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 147 Rings 9 Aromatic Rings 0 Rotatable Bonds 61   van der Waals Molecular Volume 2002.05 Topological Polar Surface Area 806.92 Hydrogen Bond Donors 29 Hydrogen Bond Acceptors 47   logP 8.24 Molar Refractivity 530.34