Structure Database (LMSD)
Systematic Name
NeuGcα2-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0601GU03
Formula
Exact Mass
Calculate m/z
2482.2201
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)
APQOTWFKALNELJ-IQDFFKENSA-N
InChi (Click to copy)
InChI=1S/C109H191N5O57/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-67(131)113-54(55(128)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)49-152-102-85(145)83(143)93(65(47-123)161-102)166-105-86(146)95(75(135)59(41-117)156-105)167-100-71(111-52(4)126)80(140)91(63(45-121)159-100)164-106-88(148)97(78(138)66(162-106)50-153-99-70(110-51(3)125)79(139)90(62(44-120)158-99)163-104-87(147)96(76(136)60(42-118)155-104)169-103-84(144)82(142)74(134)58(40-116)154-103)168-101-72(112-53(5)127)81(141)92(64(46-122)160-101)165-107-89(149)98(77(137)61(43-119)157-107)171-109(108(150)151)38-56(129)69(114-68(132)48-124)94(170-109)73(133)57(130)39-115/h34,36,54-66,69-107,115-124,128-130,133-149H,6-33,35,37-50H2,1-5H3,(H,110,125)(H,111,126)(H,112,127)(H,113,131)(H,114,132)(H,150,151)/b36-34+/t54-,55+,56-,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,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-,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](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](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@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C7)C(O)=O)[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
10
Aromatic Rings
0
Rotatable Bonds
72
Van der Waals Molecular Volume
2308.21
Topological Polar Surface Area
995.00
Hydrogen Bond Donors
36
Hydrogen Bond Acceptors
57
logP
6.71
Molar Refractivity
608.38
Admin
Created at
-
Updated at
26th Jul 2021