Structure Database (LMSD)
Common Name
Ombuin 3,3'-di-O-sulfate
Systematic Name
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of Ombuin 3,3'-di-O-sulfate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
UGCKOEITPKGHFI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O13S2/c1-26-9-6-10(18)14-13(7-9)28-16(17(15(14)19)30-32(23,24)25)8-3-4-11(27-2)12(5-8)29-31(20,21)22/h3-7,18H,1-2H3,(H,20,21,22)(H,23,24,25)
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=C(OS(=O)(=O)O)C(OC)=CC=3)=C(OS(O)(=O)=O)C(=O)C=2C(O)=C1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
3
Aromatic Rings
3
Rotatable Bonds
7
Van der Waals Molecular Volume
363.05
Topological Polar Surface Area
196.10
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
13
logP
4.95
Molar Refractivity
106.96
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Created at
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Updated at
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