In-Silico Structure Database (LMISSD)
Systematic Name
Galβ1-4(Fucα1-3)GlcNAcβ1-6(Galβ1-3)GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
LM ID
LMSP0502AH01
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1899.992877
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502]
String Representations
InChiKey (Click to copy)
NWJDCESUMCMLBH-JAKSYUETSA-N
InChi (Click to copy)
InChI=1S/C86H153N3O42/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-46(98)45(89-54(99)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)40-116-81-70(113)65(108)73(50(37-93)123-81)126-85-71(114)66(109)74(51(38-94)124-85)127-86-72(115)78(60(103)49(36-92)121-86)131-80-55(87-43(4)96)76(129-84-69(112)64(107)59(102)48(35-91)120-84)61(104)53(125-80)41-117-79-56(88-44(5)97)77(130-82-67(110)62(105)57(100)42(3)118-82)75(52(39-95)122-79)128-83-68(111)63(106)58(101)47(34-90)119-83/h30,32,42,45-53,55-86,90-95,98,100-115H,6-29,31,33-41H2,1-5H3,(H,87,96)(H,88,97)(H,89,99)/b32-30+/t42?,45-,46+,47?,48?,49?,50?,51?,52?,53?,55?,56?,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-,85-,86?/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)C3O)C(CO)O[C@H](OCC3O[C@H](O[C@H]4C(O)[C@H](OC(CO)[C@H]4O)O[C@@H]4C(CO)O[C@H](O[C@H]5C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]5O)C(O)[C@@H]4O)C(NC(C)=O)[C@H](O[C@H]4OC(CO)[C@@H](O)[C@@H](O)C4O)[C@@H]3O)C2NC(C)=O)[C@H](O)C(O)[C@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
131
Rings
8
Aromatic Rings
0
Rotatable Bonds
55
Van der Waals Molecular Volume
1789.10
Topological Polar Surface Area
716.83
Hydrogen Bond Donors
26
Hydrogen Bond Acceptors
42
logP
7.78
Molar Refractivity
473.83