Structure Database (LMSD)
Systematic Name
GalNAcα1-3Galβ1-3GlcNAcβ1-3(GalNAcα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0504BL05
Formula
Exact Mass
Calculate m/z
2621.356199
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)
ZILQMWDEOGNYBJ-QCWFNBMWSA-N
InChi (Click to copy)
InChI=1S/C118H208N6O57/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-74(140)124-62(63(139)43-41-39-37-35-33-31-22-20-18-16-14-12-10-2)54-160-113-95(156)93(154)99(72(53-133)171-113)173-115-96(157)104(87(148)69(50-130)168-115)178-111-79(123-61(8)138)102(85(146)68(49-129)166-111)175-117-98(159)105(179-112-78(122-60(7)137)101(84(145)67(48-128)167-112)174-116-97(158)103(86(147)70(51-131)169-116)177-109-75(119-57(4)134)90(151)81(142)64(45-125)164-109)89(150)73(172-117)55-161-108-77(121-59(6)136)100(83(144)66(47-127)163-108)176-118-107(181-114-94(155)92(153)80(141)56(3)162-114)106(88(149)71(52-132)170-118)180-110-76(120-58(5)135)91(152)82(143)65(46-126)165-110/h41,43,56,62-73,75-118,125-133,139,141-159H,9-40,42,44-55H2,1-8H3,(H,119,134)(H,120,135)(H,121,136)(H,122,137)(H,123,138)(H,124,140)/b43-41+/t56-,62+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,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+,113-,114-,115+,116+,117+,118+/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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
181
Rings
11
Aromatic Rings
0
Rotatable Bonds
75
Van der Waals Molecular Volume
2462.55
Topological Polar Surface Area
987.10
Hydrogen Bond Donors
35
Hydrogen Bond Acceptors
57
logP
9.95
Molar Refractivity
652.61
Admin
Created at
-
Updated at
26th Jul 2021