Structure Database (LMSD)
Systematic Name
NeuAcα2-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0601FR03
Formula
Exact Mass
Calculate m/z
2466.225185
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)
QXOHHXQDFPPAQQ-YEQVYOCASA-N
InChi (Click to copy)
InChI=1S/C109H191N5O56/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-68(131)114-55(56(128)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)49-151-102-85(144)83(142)93(66(48-123)160-102)165-105-86(145)95(75(134)60(42-117)155-105)166-100-71(112-53(5)126)80(139)91(64(46-121)158-100)163-106-88(147)97(78(137)67(161-106)50-152-99-70(111-52(4)125)79(138)90(63(45-120)157-99)162-104-87(146)96(76(135)61(43-118)154-104)168-103-84(143)82(141)74(133)59(41-116)153-103)167-101-72(113-54(6)127)81(140)92(65(47-122)159-101)164-107-89(148)98(77(136)62(44-119)156-107)170-109(108(149)150)39-57(129)69(110-51(3)124)94(169-109)73(132)58(130)40-115/h35,37,55-67,69-107,115-123,128-130,132-148H,7-34,36,38-50H2,1-6H3,(H,110,124)(H,111,125)(H,112,126)(H,113,127)(H,114,131)(H,149,150)/b37-35+/t55-,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-,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)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
170
Rings
10
Aromatic Rings
0
Rotatable Bonds
71
Van der Waals Molecular Volume
2299.42
Topological Polar Surface Area
974.77
Hydrogen Bond Donors
35
Hydrogen Bond Acceptors
56
logP
7.46
Molar Refractivity
606.48
Admin
Created at
-
Updated at
26th Jul 2021