In-Silico Structure Database (LMISSD)
Systematic Name
Galβ1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
LM ID
LMSP0505AV03
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1794.002652
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)
LDSOXQULMPESRS-AUAHBTCRSA-N
InChi (Click to copy)
InChI=1S/C84H151N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-56(97)87-48(49(96)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)44-111-80-69(108)66(105)73(54(42-92)118-80)120-83-70(109)77(62(101)51(39-89)114-83)124-79-58(86-47(5)95)75(122-81-67(106)64(103)59(98)45(3)112-81)74(55(43-93)117-79)121-84-71(110)76(61(100)52(40-90)115-84)123-78-57(85-46(4)94)63(102)72(53(41-91)116-78)119-82-68(107)65(104)60(99)50(38-88)113-82/h34,36,45,48-55,57-84,88-93,96,98-110H,6-33,35,37-44H2,1-5H3,(H,85,94)(H,86,95)(H,87,97)/b36-34+/t45?,48-,49+,50?,51?,52?,53?,54?,55?,57?,58?,59+,60-,61-,62-,63+,64?,65-,66+,67-,68?,69?,70?,71?,72+,73+,74+,75+,76-,77-,78-,79-,80+,81+,82-,83-,84-/m0/s1
SMILES (Click to copy)
CC1O[C@@H](O[C@@H]2[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@@H](O[C@H]4OC(CO)[C@H](O[C@H]5OC(CO)[C@@H](O)[C@@H](O)C5O)[C@@H](O)C4NC(C)=O)C3O)C(CO)O[C@H](O[C@@H]3[C@H](O)C(CO)O[C@H](O[C@H]4C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]4O)C3O)C2NC(C)=O)[C@H](O)C(O)[C@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
124
Rings
7
Aromatic Rings
0
Rotatable Bonds
56
Van der Waals Molecular Volume
1722.91
Topological Polar Surface Area
635.61
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
37
logP
9.80
Molar Refractivity
456.61