Structure Database (LMSD)
Systematic Name
GalNAcα1-3Galβ1-3GlcNAcβ1-3(GalNAcα1-3Galβ1-3GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0504BK03
Formula
Exact Mass
Calculate m/z
2419.235689
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)
TUZUKXWLUCACSR-HTOIFBJLSA-N
InChi (Click to copy)
InChI=1S/C108H190N6O53/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-68(130)114-56(57(129)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)49-148-104-86(143)85(142)91(66(48-123)158-104)160-105-87(144)97(81(138)63(45-120)155-105)166-102-73(113-55(7)128)94(78(135)62(44-119)153-102)163-108-90(147)98(167-103-72(112-54(6)127)93(77(134)61(43-118)154-103)162-107-89(146)96(80(137)65(47-122)157-107)165-101-70(110-52(4)125)84(141)75(132)59(41-116)152-101)82(139)67(159-108)50-149-99-71(111-53(5)126)92(76(133)60(42-117)150-99)161-106-88(145)95(79(136)64(46-121)156-106)164-100-69(109-51(3)124)83(140)74(131)58(40-115)151-100/h36,38,56-67,69-108,115-123,129,131-147H,8-35,37,39-50H2,1-7H3,(H,109,124)(H,110,125)(H,111,126)(H,112,127)(H,113,128)(H,114,130)/b38-36+/t56-,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-,108-/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](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]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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
167
Rings
10
Aromatic Rings
0
Rotatable Bonds
69
Van der Waals Molecular Volume
2266.75
Topological Polar Surface Area
926.11
Hydrogen Bond Donors
33
Hydrogen Bond Acceptors
53
logP
8.11
Molar Refractivity
600.36
Admin
Created at
-
Updated at
26th Jul 2021