In-Silico Structure Database (LMISSD)
Systematic Name
Fucα1-2Galβ1-3GalNAcβ1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
LM ID
LMSP0505DK06
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1675.017178
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)
AUJCQQOTUAKXFY-GDMGVKNFSA-N
InChi (Click to copy)
InChI=1S/C82H150N2O32/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)67(100)72(57(47-89)111-78)112-80-71(104)75(64(97)56(46-88)108-80)115-81-70(103)74(63(96)55(45-87)109-81)114-77-59(83-50(4)90)73(62(95)54(44-86)107-77)113-82-76(66(99)61(94)53(43-85)110-82)116-79-68(101)65(98)60(93)49(3)106-79/h39,41,49,51-57,59-82,85-89,91,93-104H,5-38,40,42-48H2,1-4H3,(H,83,90)(H,84,92)/b41-39+/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(CO)O[C@@H](O[C@H]3[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC3CO)C2O)OC(CO)[C@@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
116
Rings
6
Aromatic Rings
0
Rotatable Bonds
58
Van der Waals Molecular Volume
1648.36
Topological Polar Surface Area
545.52
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
32
logP
12.45
Molar Refractivity
437.03