In-Silico Structure Database (LMISSD)
Systematic Name
Galβ1-4GlcNAcβ1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
LM ID
LMSP0505DD03
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1444.865368
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc- (Neolacto series) [SP0505]
String Representations
InChiKey (Click to copy)
DITGDOQOZJOXPF-ZPVCLUFNSA-N
InChi (Click to copy)
InChI=1S/C70H128N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-50(80)72-43(44(79)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)41-91-67-59(88)57(86)63(49(40-77)96-67)98-69-61(90)65(54(83)47(38-75)93-69)100-70-60(89)64(53(82)46(37-74)94-70)99-66-51(71-42(3)78)55(84)62(48(39-76)95-66)97-68-58(87)56(85)52(81)45(36-73)92-68/h32,34,43-49,51-70,73-77,79,81-90H,4-31,33,35-41H2,1-3H3,(H,71,78)(H,72,80)/b34-32+/t43-,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?/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](O)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)C(CO)O[C@H]1O[C@@H]1C(O)[C@@H](O[C@H]2[C@@H](O)C(CO)O[C@@H](O[C@H]3[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC3CO)C2O)OC(CO)[C@@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
100
Rings
5
Aromatic Rings
0
Rotatable Bonds
50
Van der Waals Molecular Volume
1417.96
Topological Polar Surface Area
484.53
Hydrogen Bond Donors
18
Hydrogen Bond Acceptors
28
logP
9.83
Molar Refractivity
375.55