In-Silico Structure Database (LMISSD)
Systematic Name
Galα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
LM ID
LMSP0504AE02
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1562.891978
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)
YJEAOUVTSAJPBO-CEWVYDINSA-N
InChi (Click to copy)
InChI=1S/C74H134N2O32/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-50(84)76-43(44(83)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-97-70-62(95)59(92)64(49(39-81)103-70)104-73-63(96)66(55(88)47(37-79)101-73)106-69-51(75-42(4)82)65(54(87)46(36-78)99-69)105-74-68(108-71-60(93)57(90)52(85)41(3)98-71)67(56(89)48(38-80)102-74)107-72-61(94)58(91)53(86)45(35-77)100-72/h31,33,41,43-49,51-74,77-81,83,85-96H,5-30,32,34-40H2,1-4H3,(H,75,82)(H,76,84)/b33-31+/t41?,43-,44+,45?,46?,47?,48?,49?,51?,52+,53-,54+,55-,56-,57?,58-,59+,60-,61?,62?,63?,64+,65+,66-,67-,68?,69-,70+,71+,72?,73-,74-/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]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](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC2CO)OC(CO)[C@@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
108
Rings
6
Aromatic Rings
0
Rotatable Bonds
50
Van der Waals Molecular Volume
1509.96
Topological Polar Surface Area
545.52
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
32
logP
9.33
Molar Refractivity
400.10