In-Silico Structure Database (LMISSD)
Systematic Name
Galα1-3(Fucα1-2)Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
LM ID
LMSP0504AG01
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1680.918588
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)
MPYOOFDLWIYBMQ-XIFGTEEQSA-N
InChi (Click to copy)
InChI=1S/C78H140N2O36/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-44(87)43(80-50(88)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)39-103-73-64(101)60(97)66(48(37-84)110-73)111-77-65(102)69(55(92)46(35-82)107-77)114-72-51(79-42(5)86)68(67(49(38-85)109-72)112-74-61(98)57(94)52(89)40(3)104-74)113-78-71(116-75-62(99)58(95)53(90)41(4)105-75)70(56(93)47(36-83)108-78)115-76-63(100)59(96)54(91)45(34-81)106-76/h30,32,40-41,43-49,51-78,81-85,87,89-102H,6-29,31,33-39H2,1-5H3,(H,79,86)(H,80,88)/b32-30+/t40?,41?,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+,75+,76?,77-,78-/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@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)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)CCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC2CO)OC(CO)[C@@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
116
Rings
7
Aromatic Rings
0
Rotatable Bonds
50
Van der Waals Molecular Volume
1601.96
Topological Polar Surface Area
606.51
Hydrogen Bond Donors
22
Hydrogen Bond Acceptors
36
logP
8.84
Molar Refractivity
424.65