Structure Database (LMSD)
Systematic Name
GalNAcα1-3Galβ1-3GlcNAcβ1-3(GalNAcα1-3Galβ1-3GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0504BK01
Formula
Exact Mass
Calculate m/z
2363.173089
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)
RUNNTCSVHPBRDX-MLPQPRSOSA-N
InChi (Click to copy)
InChI=1S/C104H182N6O53/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-53(125)52(110-64(126)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)45-144-100-82(139)81(138)87(62(44-119)154-100)156-101-83(140)93(77(134)59(41-116)151-101)162-98-69(109-51(7)124)90(74(131)58(40-115)149-98)159-104-86(143)94(163-99-68(108-50(6)123)89(73(130)57(39-114)150-99)158-103-85(142)92(76(133)61(43-118)153-103)161-97-66(106-48(4)121)80(137)71(128)55(37-112)148-97)78(135)63(155-104)46-145-95-67(107-49(5)122)88(72(129)56(38-113)146-95)157-102-84(141)91(75(132)60(42-117)152-102)160-96-65(105-47(3)120)79(136)70(127)54(36-111)147-96/h32,34,52-63,65-104,111-119,125,127-143H,8-31,33,35-46H2,1-7H3,(H,105,120)(H,106,121)(H,107,122)(H,108,123)(H,109,124)(H,110,126)/b34-32+/t52-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,65+,66+,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-/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](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[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]5NC(=O)C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[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]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
163
Rings
10
Aromatic Rings
0
Rotatable Bonds
65
Van der Waals Molecular Volume
2197.55
Topological Polar Surface Area
926.11
Hydrogen Bond Donors
33
Hydrogen Bond Acceptors
53
logP
6.55
Molar Refractivity
581.89
Admin
Created at
-
Updated at
26th Jul 2021