Structure Database (LMSD)
Systematic Name
Galα1-3Galβ1-4GlcNAcβ1-3(Fucα1-2(Galα1-3)Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0505ED02
Formula
Exact Mass
Calculate m/z
2455.209201
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)
TUTKFSPUNAPFSL-OQWATFGNSA-N
InChi (Click to copy)
InChI=1S/C108H190N4O57/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-64(126)112-52(53(125)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)46-148-101-85(144)81(140)92(62(45-121)159-101)163-106-86(145)93(71(130)56(39-115)154-106)165-99-66(110-50(5)123)77(136)90(61(44-120)157-99)162-107-88(147)95(166-100-67(111-51(6)124)76(135)89(60(43-119)158-100)161-105-87(146)94(72(131)57(40-116)153-105)167-103-83(142)79(138)69(128)54(37-113)151-103)74(133)63(160-107)47-149-98-65(109-49(4)122)75(134)91(59(42-118)156-98)164-108-97(169-102-82(141)78(137)68(127)48(3)150-102)96(73(132)58(41-117)155-108)168-104-84(143)80(139)70(129)55(38-114)152-104/h33,35,48,52-63,65-108,113-121,125,127-147H,7-32,34,36-47H2,1-6H3,(H,109,122)(H,110,123)(H,111,124)(H,112,126)/b35-33+/t48-,52+,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-,105+,106+,107+,108+/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
169
Rings
11
Aromatic Rings
0
Rotatable Bonds
67
Van der Waals Molecular Volume
2272.83
Topological Polar Surface Area
969.36
Hydrogen Bond Donors
35
Hydrogen Bond Acceptors
57
logP
7.33
Molar Refractivity
601.71
Admin
Created at
-
Updated at
26th Jul 2021