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	LMSP0505CN02
Common Name	-
Systematic Name	Fucα1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms	-
Exact Mass	1749.9764 (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	C82H147N3O36
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem Compound ID (CID)	44261485
InChIKey	HDWOGXBBFPTRQE-DPUOLNFTSA-N
InChI	InChI=1S/C82H147N3O36/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-54(94)85- 47(48(93)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)42-108-78-67(105)64(102)71(5 2(40-89)115-78)117-81-68(106)75(60(98)49(37-86)111-81)121-77-56(84-46(6)92)73(11 9-80-66(104)63(101)58(96)44(4)110-80)72(53(41-90)114-77)118-82-69(107)74(59(97)5 0(38-87)112-82)120-76-55(83-45(5)91)61(99)70(51(39-88)113-76)116-79-65(103)62(10 0)57(95)43(3)109-79/h33,35,43-44,47-53,55-82,86-90,93,95-107H,7-32,34,36-42H2,1- 6H3,(H,83,91)(H,84,92)(H,85,94)/b35-33+/t43?,44?,47-,48+,49?,50?,51?,52?,53?,55? ,56?,57+,58+,59-,60-,61+,62?,63?,64+,65-,66-,67?,68?,69?,70+,71+,72+,73+,74-,75- ,76-,77-,78+,79+,80+,81-,82-/m0/s1
SMILES	CC(=O)NC1[C@@H](O[C@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)[C@H](O[C@@H]2OC(CO)[C@H](O)[C @H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O)C3NC(C)=O)C2O )C(CO)O[C@H]1O[C@H]1[C@@H](O)C(CO)O[C@@H](O[C@@H]2C(CO)O[C@@H](OC[C@H](NC(=O)CCC CCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]2O)C1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 121 Rings 7 Aromatic Rings 0 Rotatable Bonds 53   van der Waals Molecular Volume 1679.52 Topological Polar Surface Area 615.38 Hydrogen Bond Donors 22 Hydrogen Bond Acceptors 36   logP 9.76 Molar Refractivity 445.48