In-Silico Structure Database (LMISSD)
Systematic Name
Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
LM ID
LMSP0505AA06
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1366.906443
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)
JIXXPOZGSFTWCJ-VCTUKQHPSA-N
InChi (Click to copy)
InChI=1S/C70H130N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-54(79)72-48(49(78)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)46-88-68-62(86)60(84)65(53(45-76)92-68)94-70-63(87)66(57(81)51(43-74)90-70)95-67-55(71-47(3)77)58(82)64(52(44-75)91-67)93-69-61(85)59(83)56(80)50(42-73)89-69/h38,40,48-53,55-70,73-76,78,80-87H,4-37,39,41-46H2,1-3H3,(H,71,77)(H,72,79)/b40-38+/t48-,49+,50?,51?,52?,53?,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(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC2CO)OC(CO)[C@@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
95
Rings
4
Aromatic Rings
0
Rotatable Bonds
53
Van der Waals Molecular Volume
1386.37
Topological Polar Surface Area
403.31
Hydrogen Bond Donors
15
Hydrogen Bond Acceptors
23
logP
12.63
Molar Refractivity
367.57