Structure Database (LMSD)
Common Name
Cascaroside A
Systematic Name
Synonyms
3D model of Cascaroside A
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
String Representations
InChiKey (Click to copy)
MNAYRSRTNMVAPR-ZHVWOXMGSA-N
InChi (Click to copy)
InChI=1S/C27H32O14/c28-6-9-4-11-16(26-24(37)22(35)19(32)14(7-29)39-26)10-2-1-3-13(18(10)21(34)17(11)12(31)5-9)40-27-25(38)23(36)20(33)15(8-30)41-27/h1-5,14-16,19-20,22-33,35-38H,6-8H2/t14-,15-,16+,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1
SMILES (Click to copy)
[C@@]1([C@@]2([H])[C@H](O)[C@H]([C@H](O)[C@@H](CO)O2)O)([H])C2C=C(C=C(O)C=2C(=O)C2C(=CC=CC=21)O[C@H]1[C@H](O)[C@H]([C@H](O)[C@@H](CO)O1)O)CO
References
Calculated Physicochemical Properties
Heavy Atoms
41
Rings
5
Aromatic Rings
2
Rotatable Bonds
6
Van der Waals Molecular Volume
496.64
Topological Polar Surface Area
251.20
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
14
logP
0.02
Molar Refractivity
140.01
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Created at
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Updated at
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