Structure Database (LMSD)
Systematic Name
NeuAcα2-3Galβ1-4GlcNAcβ1-3(GlcNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601GA02
Formula
Exact Mass
Calculate m/z
2625.278344
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
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
AKRFQCMKWWJXHM-GMNZIDIASA-N
InChi (Click to copy)
InChI=1S/C115H200N6O60/c1-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-70(139)121-57(58(136)37-35-33-31-29-27-25-22-20-18-16-14-12-10-2)49-160-108-90(154)88(152)97(68(48-130)170-108)174-110-91(155)99(79(143)62(42-124)164-110)176-106-74(119-55(7)134)85(149)94(66(46-128)168-106)172-111-92(156)100(177-107-75(120-56(8)135)86(150)95(67(47-129)169-107)173-112-93(157)101(80(144)63(43-125)165-112)181-115(114(158)159)39-59(137)71(116-52(4)131)98(180-115)77(141)60(138)40-122)82(146)69(171-111)50-161-104-73(118-54(6)133)84(148)96(65(45-127)167-104)175-113-103(179-109-89(153)87(151)76(140)51(3)162-109)102(81(145)64(44-126)166-113)178-105-72(117-53(5)132)83(147)78(142)61(41-123)163-105/h35,37,51,57-69,71-113,122-130,136-138,140-157H,9-34,36,38-50H2,1-8H3,(H,116,131)(H,117,132)(H,118,133)(H,119,134)(H,120,135)(H,121,139)(H,158,159)/b37-35+/t51-,57+,58-,59+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,71-,72-,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+,108-,109-,110+,111+,112+,113+,115+/m1/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]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7NC(=O)C)[C@H]6O[C@H]6O[C@H](C)[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)C)[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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
181
Rings
11
Aromatic Rings
0
Rotatable Bonds
72
Van der Waals Molecular Volume
2434.38
Topological Polar Surface Area
1044.63
Hydrogen Bond Donors
37
Hydrogen Bond Acceptors
60
logP
7.11
Molar Refractivity
642.62
Admin
Created at
-
Updated at
26th Jul 2021