Structure Database (LMSD)
Systematic Name
Galα1-3Galβ1-4GlcNAcβ1-3(Fucα1-2(Galα1-3)Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0505ED03
Formula
Exact Mass
Calculate m/z
2483.240501
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)
KFAYJTWXFWNZBR-WZMFLUPZSA-N
InChi (Click to copy)
InChI=1S/C110H194N4O57/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-66(128)114-54(55(127)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)48-150-103-87(146)83(142)94(64(47-123)161-103)165-108-88(147)95(73(132)58(41-117)156-108)167-101-68(112-52(5)125)79(138)92(63(46-122)159-101)164-109-90(149)97(168-102-69(113-53(6)126)78(137)91(62(45-121)160-102)163-107-89(148)96(74(133)59(42-118)155-107)169-105-85(144)81(140)71(130)56(39-115)153-105)76(135)65(162-109)49-151-100-67(111-51(4)124)77(136)93(61(44-120)158-100)166-110-99(171-104-84(143)80(139)70(129)50(3)152-104)98(75(134)60(43-119)157-110)170-106-86(145)82(141)72(131)57(40-116)154-106/h35,37,50,54-65,67-110,115-123,127,129-149H,7-34,36,38-49H2,1-6H3,(H,111,124)(H,112,125)(H,113,126)(H,114,128)/b37-35+/t50-,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-,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]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[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]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
171
Rings
11
Aromatic Rings
0
Rotatable Bonds
69
Van der Waals Molecular Volume
2307.43
Topological Polar Surface Area
969.36
Hydrogen Bond Donors
35
Hydrogen Bond Acceptors
57
logP
8.11
Molar Refractivity
610.94
Admin
Created at
-
Updated at
26th Jul 2021