Structure Database (LMSD)
Common Name
Allantoside
Systematic Name
N-(2R-hydroxy-pentadecanoyl)-1-β-glucosyl-9-methyl-heneicosasphing-4E,8E-dienine
Synonyms
LM ID
LMSP05010103
Formula
Exact Mass
Calculate m/z
755.591134
Sum Composition
Status
Active
3D model of Allantoside
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
References
String Representations
InChiKey (Click to copy)
IBCPPKSJOHVFEF-NSWGQNMASA-N
InChi (Click to copy)
InChI=1S/C43H81NO9/c1-4-6-8-10-12-14-16-18-20-22-26-31-37(47)42(51)44-35(33-52-43-41(50)40(49)39(48)38(32-45)53-43)36(46)30-27-23-25-29-34(3)28-24-21-19-17-15-13-11-9-7-5-2/h27,29-30,35-41,43,45-50H,4-26,28,31-33H2,1-3H3,(H,44,51)/b30-27+,34-29+/t35-,36+,37+,38+,39+,40-,41+,43+/m0/s1
SMILES (Click to copy)
C([C@H](NC([C@H](O)CCCCCCCCCCCCC)=O)[C@H](O)/C=C/CC/C=C(\C)/CCCCCCCCCCCC)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
53
Rings
1
Aromatic Rings
0
Rotatable Bonds
34
Van der Waals Molecular Volume
822.29
Topological Polar Surface Area
171.01
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
10
logP
10.16
Molar Refractivity
218.41
Admin
Created at
21st May 2020
Updated at
22nd May 2020