Structure Database (LMSD)
Systematic Name
GalNAcα1-3GalNAcβ1-3Galα1-3(NeuAcα2-3(GalNAcβ1-4)Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0601GO05
Formula
Exact Mass
Calculate m/z
2401.261509
Sum Composition
Status
Computationally Generated
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)
MSPUMFILRKGCHC-IWUQVFKZSA-N
InChi (Click to copy)
InChI=1S/C109H192N6O51/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-72(132)115-60(61(129)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)53-149-104-88(143)87(142)93(69(51-122)156-104)160-106-90(145)98(164-105-89(144)97(82(137)67(49-120)154-105)163-103-77(114-59(7)128)95(81(136)66(48-119)153-103)162-102-75(112-57(5)126)85(140)80(135)65(47-118)152-102)83(138)71(158-106)54-150-100-76(113-58(6)127)86(141)92(68(50-121)155-100)159-107-91(146)99(94(70(52-123)157-107)161-101-74(111-56(4)125)84(139)79(134)64(46-117)151-101)166-109(108(147)148)44-62(130)73(110-55(3)124)96(165-109)78(133)63(131)45-116/h40,42,60-71,73-107,116-123,129-131,133-146H,8-39,41,43-54H2,1-7H3,(H,110,124)(H,111,125)(H,112,126)(H,113,127)(H,114,128)(H,115,132)(H,147,148)/b42-40+/t60-,61+,62-,63+,64+,65+,66+,67+,68+,69+,70+,71+,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]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H]4NC(=O)C)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
166
Rings
9
Aromatic Rings
0
Rotatable Bonds
73
Van der Waals Molecular Volume
2276.19
Topological Polar Surface Area
902.42
Hydrogen Bond Donors
32
Hydrogen Bond Acceptors
51
logP
9.62
Molar Refractivity
600.86
Admin
Created at
-
Updated at
26th Jul 2021