Structure Database (LMSD)
Systematic Name
NeuGcα2-3Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0601EQ06
Formula
Exact Mass
Calculate m/z
2404.261175
Sum Composition
Status
Active (generated by computational methods)
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
XQNIVDPBPDIXMZ-VTBXDAIZSA-N
InChi (Click to copy)
InChI=1S/C109H193N5O52/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-71(130)113-59(60(127)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)54-149-103-88(143)86(141)95(69(52-122)157-103)162-105-89(144)97(79(134)64(47-117)152-105)163-101-75(111-57(4)125)83(138)93(67(50-120)155-101)160-106-90(145)98(81(136)70(158-106)55-150-100-74(110-56(3)124)82(137)92(66(49-119)154-100)159-104-87(142)85(140)78(133)63(46-116)151-104)164-102-76(112-58(5)126)84(139)94(68(51-121)156-102)161-107-91(146)99(80(135)65(48-118)153-107)166-109(108(147)148)44-61(128)73(114-72(131)53-123)96(165-109)77(132)62(129)45-115/h40,42,59-70,73-107,115-123,127-129,132-146H,6-39,41,43-55H2,1-5H3,(H,110,124)(H,111,125)(H,112,126)(H,113,130)(H,114,131)(H,147,148)/b42-40+/t59-,60+,61-,62+,63+,64+,65+,66+,67+,68+,69+,70+,73+,74+,75+,76+,77+,78-,79-,80-,81-,82+,83+,84+,85-,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97-,98-,99-,100+,101-,102-,103+,104-,105-,106-,107-,109-/m0/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C7)C(O)=O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
166
Rings
9
Aromatic Rings
0
Rotatable Bonds
75
Van der Waals Molecular Volume
2276.62
Topological Polar Surface Area
913.78
Hydrogen Bond Donors
33
Hydrogen Bond Acceptors
52
logP
9.51
Molar Refractivity
600.40
Admin
Created at
-
Updated at
26th Jul 2021