In-Silico Structure Database (LMISSD)
Systematic Name
Fucα1-2Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
LM ID
LMSP0505AD01
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1372.807853
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)
NYYMMCHJDVDHNN-QWFXEXHTSA-N
InChi (Click to copy)
InChI=1S/C66H120N2O27/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-41(74)40(68-46(75)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)37-86-63-56(84)54(82)59(45(36-72)91-63)92-65-57(85)60(50(78)43(34-70)88-65)94-62-47(67-39(4)73)51(79)58(44(35-71)90-62)93-66-61(53(81)49(77)42(33-69)89-66)95-64-55(83)52(80)48(76)38(3)87-64/h29,31,38,40-45,47-66,69-72,74,76-85H,5-28,30,32-37H2,1-4H3,(H,67,73)(H,68,75)/b31-29+/t38?,40-,41+,42?,43?,44?,45?,47?,48+,49-,50-,51+,52?,53-,54+,55-,56?,57?,58+,59+,60-,61?,62-,63+,64+,65-,66-/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@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)C(CO)O[C@H]1O[C@@H]1C(O)[C@H](O[C@H]2[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC2CO)OC(CO)[C@@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
95
Rings
5
Aromatic Rings
0
Rotatable Bonds
45
Van der Waals Molecular Volume
1339.97
Topological Polar Surface Area
464.30
Hydrogen Bond Donors
17
Hydrogen Bond Acceptors
27
logP
9.01
Molar Refractivity
355.18