Structure Database (LMSD)
Systematic Name
NeuAcα2-3Galβ1-4GlcNAcα1-3(Fucα1-2Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601FP02
Formula
Exact Mass
Calculate m/z
2422.19897
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)
DKODTDJTFGGBQY-OVYMFZPISA-N
InChi (Click to copy)
InChI=1S/C107H187N5O55/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-66(128)112-54(55(125)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)47-148-100-84(142)82(140)91(64(46-120)157-100)161-102-85(143)93(74(132)59(41-115)151-102)163-98-69(110-52(6)123)78(136)88(62(44-118)155-98)159-103-86(144)94(76(134)65(158-103)48-149-97-68(109-51(5)122)77(135)90(61(43-117)154-97)162-105-96(81(139)73(131)58(40-114)153-105)165-101-83(141)80(138)71(129)49(3)150-101)164-99-70(111-53(7)124)79(137)89(63(45-119)156-99)160-104-87(145)95(75(133)60(42-116)152-104)167-107(106(146)147)38-56(126)67(108-50(4)121)92(166-107)72(130)57(127)39-113/h34,36,49,54-65,67-105,113-120,125-127,129-145H,8-33,35,37-48H2,1-7H3,(H,108,121)(H,109,122)(H,110,123)(H,111,124)(H,112,128)(H,146,147)/b36-34+/t49-,54+,55-,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,67-,68-,69-,70-,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+,107+/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]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
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
167
Rings
10
Aromatic Rings
0
Rotatable Bonds
68
Van der Waals Molecular Volume
2256.03
Topological Polar Surface Area
954.54
Hydrogen Bond Donors
34
Hydrogen Bond Acceptors
55
logP
7.42
Molar Refractivity
595.34
Admin
Created at
-
Updated at
26th Jul 2021