Structure Database (LMSD)
Systematic Name
NeuAcα2-3Galβ1-4GlcNAcα1-3(NeuAcα2-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0601FQ03
Formula
Exact Mass
Calculate m/z
2595.267779
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)
QETNQOYLQDOQJG-GBANUTDXSA-N
InChi (Click to copy)
InChI=1S/C114H198N6O59/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-72(140)120-58(59(135)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)51-160-106-88(151)87(150)96(70(50-129)168-106)173-107-89(152)99(80(143)64(44-123)162-107)174-104-76(118-56(6)133)85(148)94(68(48-127)166-104)170-108-90(153)100(175-105-77(119-57(7)134)86(149)95(69(49-128)167-105)172-110-92(155)102(82(145)66(46-125)164-110)179-114(112(158)159)41-61(137)74(116-54(4)131)98(177-114)79(142)63(139)43-122)83(146)71(169-108)52-161-103-75(117-55(5)132)84(147)93(67(47-126)165-103)171-109-91(154)101(81(144)65(45-124)163-109)178-113(111(156)157)40-60(136)73(115-53(3)130)97(176-113)78(141)62(138)42-121/h36,38,58-71,73-110,121-129,135-139,141-155H,8-35,37,39-52H2,1-7H3,(H,115,130)(H,116,131)(H,117,132)(H,118,133)(H,119,134)(H,120,140)(H,156,157)(H,158,159)/b38-36+/t58-,59+,60-,61-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,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-,113-,114-/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@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C7)C(O)=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@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[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
179
Rings
10
Aromatic Rings
0
Rotatable Bonds
75
Van der Waals Molecular Volume
2418.01
Topological Polar Surface Area
1041.17
Hydrogen Bond Donors
37
Hydrogen Bond Acceptors
59
logP
7.09
Molar Refractivity
635.79
Admin
Created at
-
Updated at
26th Jul 2021