Structure Database (LMSD)
Systematic Name
Fucα1-2Galβ1-4GlcNAcβ1-3(Fucα1-2Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0505AR06
Formula
Exact Mass
Calculate m/z
2389.286661
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)
VOIRLNKHIATPHM-LCJVEBDNSA-N
InChi (Click to copy)
InChI=1S/C110H196N4O51/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-70(126)114-60(61(125)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)53-146-104-90(143)87(140)96(68(52-121)156-104)159-107-91(144)97(78(131)64(48-117)150-107)162-102-72(112-58(6)123)81(134)93(66(50-119)154-102)158-108-92(145)98(163-103-73(113-59(7)124)82(135)95(67(51-120)155-103)161-110-100(86(139)77(130)63(47-116)152-110)165-106-89(142)84(137)75(128)56(4)149-106)79(132)69(157-108)54-147-101-71(111-57(5)122)80(133)94(65(49-118)153-101)160-109-99(85(138)76(129)62(46-115)151-109)164-105-88(141)83(136)74(127)55(3)148-105/h42,44,55-56,60-69,71-110,115-121,125,127-145H,8-41,43,45-54H2,1-7H3,(H,111,122)(H,112,123)(H,113,124)(H,114,126)/b44-42+/t55-,56-,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+/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@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]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
165
Rings
10
Aromatic Rings
0
Rotatable Bonds
71
Van der Waals Molecular Volume
2267.05
Topological Polar Surface Area
867.91
Hydrogen Bond Donors
31
Hydrogen Bond Acceptors
51
logP
11.65
Molar Refractivity
601.06
Admin
Created at
-
Updated at
26th Jul 2021