In-Silico Structure Database (LMISSD)
Systematic Name
Fucα1-2Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
LM ID
LMSP0502AI08
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1673.001528
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502]
String Representations
InChiKey (Click to copy)
ZMLQPJQDIUTOHN-HQUAJZOMSA-N
InChi (Click to copy)
InChI=1S/C82H148N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(92)84-51(52(91)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-105-78-69(102)66(99)72(56(46-88)110-78)112-80-70(103)67(100)73(57(47-89)111-80)113-81-71(104)75(63(96)55(45-87)108-81)115-77-59(83-50(4)90)74(62(95)54(44-86)107-77)114-82-76(65(98)61(94)53(43-85)109-82)116-79-68(101)64(97)60(93)49(3)106-79/h19-20,39,41,49,51-57,59-82,85-89,91,93-104H,5-18,21-38,40,42-48H2,1-4H3,(H,83,90)(H,84,92)/b20-19-,41-39+/t49?,51-,52+,53?,54?,55?,56?,57?,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 (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]1C(O)[C@H](O[C@@H]2[C@H](O)C(O)[C@H](O[C@H]3[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC3CO)OC2CO)OC(CO)[C@@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
116
Rings
6
Aromatic Rings
0
Rotatable Bonds
57
Van der Waals Molecular Volume
1645.72
Topological Polar Surface Area
545.52
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
32
logP
12.23
Molar Refractivity
436.94