In-Silico Structure Database (LMISSD)
Systematic Name
Fucα1-2Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
LM ID
LMSP0504AD08
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1510.948703
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glc- (Lacto series) [SP0504]
String Representations
InChiKey (Click to copy)
OCRZMOBGRVUELN-HLYPWMLLSA-N
InChi (Click to copy)
InChI=1S/C76H138N2O27/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-56(85)78-50(51(84)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)47-96-73-66(94)64(92)68(55(46-82)101-73)102-75-67(95)70(61(89)54(45-81)99-75)104-72-57(77-49(4)83)69(60(88)53(44-80)98-72)103-76-71(63(91)59(87)52(43-79)100-76)105-74-65(93)62(90)58(86)48(3)97-74/h19-20,39,41,48,50-55,57-76,79-82,84,86-95H,5-18,21-38,40,42-47H2,1-4H3,(H,77,83)(H,78,85)/b20-19-,41-39+/t48?,50-,51+,52?,53?,54?,55?,57?,58+,59-,60+,61-,62?,63-,64+,65-,66?,67?,68+,69+,70-,71?,72-,73+,74+,75-,76-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[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@H](O)C(CO)O[C@H]1O[C@H]1[C@@H](O)C(CO)O[C@@H](O[C@H]2[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC2CO)C1O
References
Calculated Physicochemical Properties
Heavy Atoms
105
Rings
5
Aromatic Rings
0
Rotatable Bonds
54
Van der Waals Molecular Volume
1510.33
Topological Polar Surface Area
464.30
Hydrogen Bond Donors
17
Hydrogen Bond Acceptors
27
logP
12.69
Molar Refractivity
401.26