In-Silico Structure Database (LMISSD)
Systematic Name
GalNAcβ1-3Galα1-3Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
LM ID
LMSP0503AM02
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1619.913442
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)
FKLHLOFRRZAPRP-SLIHETMLSA-N
InChi (Click to copy)
InChI=1S/C76H137N3O33/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(89)79-44(45(88)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-101-73-62(97)60(95)67(50(39-84)106-73)109-74-63(98)61(96)66(51(40-85)107-74)108-72-54(78-43(4)87)68(56(91)47(36-81)103-72)110-75-65(100)70(58(93)49(38-83)104-75)112-76-64(99)69(57(92)48(37-82)105-76)111-71-53(77-42(3)86)59(94)55(90)46(35-80)102-71/h31,33,44-51,53-76,80-85,88,90-100H,5-30,32,34-41H2,1-4H3,(H,77,86)(H,78,87)(H,79,89)/b33-31+/t44-,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](OC(CO)[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C(CO)O[C@H](O[C@H]2[C@@H](O)C(CO)O[C@@H](O[C@@H]3C(NC(C)=O)[C@@H](OC(CO)[C@@H]3O)O[C@H]3C(CO)O[C@@H](O[C@@H]4C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]4O)C(O)[C@H]3O)C2O)C1O
References
Calculated Physicochemical Properties
Heavy Atoms
112
Rings
6
Aromatic Rings
0
Rotatable Bonds
52
Van der Waals Molecular Volume
1561.71
Topological Polar Surface Area
574.62
Hydrogen Bond Donors
21
Hydrogen Bond Acceptors
33
logP
8.73
Molar Refractivity
413.60