In-Silico Structure Database (LMISSD)
Systematic Name
Galα1-3Galβ1-3GalNAcβ1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
LM ID
LMSP0505DJ08
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1688.996443
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)
IAHWBHSPIDFVPU-YQQBGAAWSA-N
InChi (Click to copy)
InChI=1S/C82H148N2O33/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-58(93)84-50(51(92)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)48-106-78-68(102)66(100)72(57(47-90)112-78)113-80-70(104)76(64(98)55(45-88)109-80)117-82-69(103)74(62(96)54(44-87)111-82)115-77-59(83-49(3)91)73(61(95)53(43-86)107-77)114-81-71(105)75(63(97)56(46-89)110-81)116-79-67(101)65(99)60(94)52(42-85)108-79/h18-19,38,40,50-57,59-82,85-90,92,94-105H,4-17,20-37,39,41-48H2,1-3H3,(H,83,91)(H,84,93)/b19-18-,40-38+/t50-,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[C@H]3OC(CO)[C@H](O)[C@H](O)C3O)C2O)[C@@H](O)C(CO)O[C@H]1O[C@@H]1C(O)[C@@H](O[C@@H]2C(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)OC(CO)[C@@H]2O)OC(CO)[C@@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
117
Rings
6
Aromatic Rings
0
Rotatable Bonds
58
Van der Waals Molecular Volume
1654.51
Topological Polar Surface Area
565.75
Hydrogen Bond Donors
21
Hydrogen Bond Acceptors
33
logP
11.49
Molar Refractivity
438.84