Structure Database (LMSD)
Systematic Name
Galα1-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0505CO06
Formula
Exact Mass
Calculate m/z
2421.276491
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)
NTJJNYVUAXFOCJ-IAMNQDOSSA-N
InChi (Click to copy)
InChI=1S/C110H196N4O53/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-70(128)114-58(59(127)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)53-148-104-88(143)85(140)96(68(52-123)158-104)163-109-89(144)97(76(131)62(46-117)154-109)164-102-72(112-56(4)125)82(137)95(67(51-122)156-102)162-110-92(147)100(165-103-73(113-57(5)126)81(136)94(66(50-121)157-103)161-108-91(146)99(78(133)64(48-119)153-108)167-106-87(142)84(139)75(130)61(45-116)151-106)79(134)69(159-110)54-149-101-71(111-55(3)124)80(135)93(65(49-120)155-101)160-107-90(145)98(77(132)63(47-118)152-107)166-105-86(141)83(138)74(129)60(44-115)150-105/h40,42,58-69,71-110,115-123,127,129-147H,6-39,41,43-54H2,1-5H3,(H,111,124)(H,112,125)(H,113,126)(H,114,128)/b42-40+/t58-,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,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-/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@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]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
167
Rings
10
Aromatic Rings
0
Rotatable Bonds
73
Van der Waals Molecular Volume
2284.63
Topological Polar Surface Area
908.37
Hydrogen Bond Donors
33
Hydrogen Bond Acceptors
53
logP
10.16
Molar Refractivity
604.87
Admin
Created at
-
Updated at
26th Jul 2021