In-Silico Structure Database (LMISSD)
Systematic Name
Galβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
LM ID
LMSP0505BJ04
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1472.896668
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)
ICYCGWCAVRBITJ-DQUKCZHTSA-N
InChi (Click to copy)
InChI=1S/C72H132N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-52(82)74-45(46(81)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)43-93-69-61(90)59(88)65(51(42-79)98-69)100-72-62(91)66(55(84)48(39-76)96-72)101-68-53(73-44(3)80)57(86)64(50(41-78)97-68)99-71-63(92)67(56(85)49(40-77)95-71)102-70-60(89)58(87)54(83)47(38-75)94-70/h34,36,45-51,53-72,75-79,81,83-92H,4-33,35,37-43H2,1-3H3,(H,73,80)(H,74,82)/b36-34+/t45-,46+,47?,48?,49?,50?,51?,53?,54-,55-,56-,57+,58-,59+,60?,61?,62?,63?,64+,65+,66-,67-,68-,69+,70-,71-,72-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](O)[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(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)CCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC2CO)OC(CO)[C@@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
102
Rings
5
Aromatic Rings
0
Rotatable Bonds
52
Van der Waals Molecular Volume
1452.56
Topological Polar Surface Area
484.53
Hydrogen Bond Donors
18
Hydrogen Bond Acceptors
28
logP
10.61
Molar Refractivity
384.78