In-Silico Structure Database (LMISSD)
Systematic Name
GalNAcα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
LM ID
LMSP0504AF07
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1685.996777
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)
HNDMLZJLXXDHHQ-WCDQFZGASA-N
InChi (Click to copy)
InChI=1S/C82H147N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-58(94)85-51(52(93)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)47-106-79-70(104)68(102)72(57(46-90)112-79)113-81-71(105)74(64(98)55(44-88)110-81)115-78-60(84-50(5)92)73(63(97)54(43-87)109-78)114-82-76(117-80-69(103)67(101)61(95)48(3)107-80)75(65(99)56(45-89)111-82)116-77-59(83-49(4)91)66(100)62(96)53(42-86)108-77/h20-21,38,40,48,51-57,59-82,86-90,93,95-105H,6-19,22-37,39,41-47H2,1-5H3,(H,83,91)(H,84,92)(H,85,94)/b21-20-,40-38+/t48?,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)
CC1O[C@@H](OC2[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@@H](O)C3NC(C)=O)[C@H](O)C(CO)O[C@@H]2O[C@H]2C(NC(C)=O)[C@H](OC(CO)[C@@H]2O)O[C@H]2C(O)[C@H](OC(CO)[C@H]2O)O[C@H]2C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]2O)[C@H](O)C(O)[C@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
117
Rings
6
Aromatic Rings
0
Rotatable Bonds
56
Van der Waals Molecular Volume
1654.08
Topological Polar Surface Area
554.39
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
32
logP
11.59
Molar Refractivity
439.30