In-Silico Structure Database (LMISSD)
Systematic Name
GalNAcβ1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
LM ID
LMSP0505AF02
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1603.918527
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)
HBXFGFOHPIMAMH-ICGWAOIHSA-N
InChi (Click to copy)
InChI=1S/C76H137N3O32/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-52(88)79-45(46(87)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)41-100-73-64(98)62(96)67(51(40-84)106-73)107-75-65(99)68(57(91)48(37-81)103-75)109-72-54(78-44(5)86)60(94)66(50(39-83)105-72)108-76-70(111-74-63(97)61(95)55(89)42(3)101-74)69(58(92)49(38-82)104-76)110-71-53(77-43(4)85)59(93)56(90)47(36-80)102-71/h32,34,42,45-51,53-76,80-84,87,89-99H,6-31,33,35-41H2,1-5H3,(H,77,85)(H,78,86)(H,79,88)/b34-32+/t42?,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)
CC1O[C@@H](OC2[C@H](O[C@H]3OC(CO)[C@@H](O)[C@@H](O)C3NC(C)=O)[C@H](O)C(CO)O[C@@H]2O[C@H]2C(CO)O[C@H](O[C@H]3C(O)[C@H](OC(CO)[C@H]3O)O[C@H]3C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]3O)C(NC(C)=O)[C@@H]2O)[C@H](O)C(O)[C@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
111
Rings
6
Aromatic Rings
0
Rotatable Bonds
51
Van der Waals Molecular Volume
1552.92
Topological Polar Surface Area
554.39
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
32
logP
9.48
Molar Refractivity
411.70