In-Silico Structure Database (LMISSD)
Systematic Name
Galα1-3(Fucα1-2)Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
LM ID
LMSP0503AK03
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1590.923278
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
GalNAcbeta1-4Galbeta1-4Glc- (Ganglio series) [SP0503]
String Representations
InChiKey (Click to copy)
MKBIUEYJGMMXSJ-WSZPYQROSA-N
InChi (Click to copy)
InChI=1S/C76H138N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-52(86)78-45(46(85)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)42-99-72-64(97)60(93)67(50(40-82)104-72)107-75-65(98)61(94)66(51(41-83)105-75)106-71-53(77-44(4)84)68(56(89)48(38-80)101-71)108-76-70(110-73-62(95)58(91)54(87)43(3)100-73)69(57(90)49(39-81)103-76)109-74-63(96)59(92)55(88)47(37-79)102-74/h33,35,43,45-51,53-76,79-83,85,87-98H,5-32,34,36-42H2,1-4H3,(H,77,84)(H,78,86)/b35-33+/t43?,45-,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+,73+,74?,75-,76-/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]1[C@H](O)C(O)[C@H](O[C@H]2[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC2CO)OC1CO
References
Calculated Physicochemical Properties
Heavy Atoms
110
Rings
6
Aromatic Rings
0
Rotatable Bonds
52
Van der Waals Molecular Volume
1544.56
Topological Polar Surface Area
545.52
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
32
logP
10.11
Molar Refractivity
409.33