Structure Database (LMSD)
Systematic Name
GalNAcα1-3Galβ1-3GlcNAcβ1-3(GalNAcα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0504BL02
Formula
Exact Mass
Calculate m/z
2537.262299
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)
WEULEDBYAQKZNS-BDZUQEEBSA-N
InChi (Click to copy)
InChI=1S/C112H196N6O57/c1-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-68(134)118-56(57(133)37-35-33-31-29-27-25-22-20-18-16-14-12-10-2)48-154-107-89(150)87(148)93(66(47-127)165-107)167-109-90(151)98(81(142)63(44-124)162-109)172-105-73(117-55(8)132)96(79(140)62(43-123)160-105)169-111-92(153)99(173-106-72(116-54(7)131)95(78(139)61(42-122)161-106)168-110-91(152)97(80(141)64(45-125)163-110)171-103-69(113-51(4)128)84(145)75(136)58(39-119)158-103)83(144)67(166-111)49-155-102-71(115-53(6)130)94(77(138)60(41-121)157-102)170-112-101(175-108-88(149)86(147)74(135)50(3)156-108)100(82(143)65(46-126)164-112)174-104-70(114-52(5)129)85(146)76(137)59(40-120)159-104/h35,37,50,56-67,69-112,119-127,133,135-153H,9-34,36,38-49H2,1-8H3,(H,113,128)(H,114,129)(H,115,130)(H,116,131)(H,117,132)(H,118,134)/b37-35+/t50-,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,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+,111+,112+/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](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]6O[C@H](C)[C@@H](O)[C@@H](O)[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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
175
Rings
11
Aromatic Rings
0
Rotatable Bonds
69
Van der Waals Molecular Volume
2358.75
Topological Polar Surface Area
987.10
Hydrogen Bond Donors
35
Hydrogen Bond Acceptors
57
logP
7.61
Molar Refractivity
624.91
Admin
Created at
-
Updated at
26th Jul 2021