Structure Database (LMSD)
Common Name
QS-21 Xylose isomer
Systematic Name
Synonyms
- Stimulon
No other lipid differing only in stereochemistry/bond geometry found
3D model of QS-21 Xylose isomer
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
Level 4 Class
String Representations
InChiKey (Click to copy)
ZGCXBEZHDLUWPW-VWCXZNQNSA-N
InChi (Click to copy)
InChI=1S/C92H148O46/c1-13-35(3)46(126-54(102)25-40(97)24-47(36(4)14-2)127-82-64(112)59(107)49(30-94)128-82)23-39(96)26-55(103)131-71-38(6)125-84(75(67(71)115)136-81-66(114)61(109)70(37(5)124-81)132-80-69(117)72(45(100)33-123-80)133-78-62(110)56(104)43(98)31-121-78)138-86(120)92-22-21-87(7,8)27-42(92)41-15-16-51-88(9)19-18-53(89(10,34-95)50(88)17-20-90(51,11)91(41,12)28-52(92)101)130-85-76(137-83-65(113)60(108)58(106)48(29-93)129-83)73(68(116)74(135-85)77(118)119)134-79-63(111)57(105)44(99)32-122-79/h15,34-40,42-53,56-76,78-85,93-94,96-101,104-117H,13-14,16-33H2,1-12H3,(H,118,119)/t35-,36-,37-,38+,39-,40-,42-,43+,44+,45+,46-,47-,48+,49-,50+,51+,52+,53-,56-,57-,58-,59-,60-,61-,62+,63+,64+,65+,66+,67-,68-,69+,70-,71-,72-,73-,74-,75+,76+,78-,79-,80-,81-,82+,83-,84-,85+,88-,89-,90+,91+,92+/m0/s1
SMILES (Click to copy)
CC[C@@H]([C@H](C[C@H](O)CC(O[C@H]([C@H](CC)C)C[C@H](O)CC(O[C@@H]1[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O[C@H]4[C@@H]([C@@H](O)[C@H](O)CO4)O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](OC(=O)[C@@]23[C@H](O)C[C@]4(C)C(=CC[C@@]5([H])[C@@]4(C)CC[C@]4([H])[C@]5(C)CC[C@H](O[C@@H]5O[C@H](C(O)=O)[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O)CO6)[C@H]5O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@]4(C=O)C)[C@]2([H])CC(C)(C)CC3)O[C@@H]1C)=O)=O)O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O)C
References
Calculated Physicochemical Properties
Heavy Atoms
138
Rings
13
Aromatic Rings
Rotatable Bonds
37
Van der Waals Molecular Volume
1827.98
Topological Polar Surface Area
733.34
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
46
logP
7.77
Molar Refractivity
481.92
Admin
Created at
26th Jan 2024
Updated at
26th Jan 2024