Structure Database (LMSD)
Common Name
5-O-Demethylapulein
Systematic Name
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of 5-O-Demethylapulein
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)
KMDMMDZJQFJXCU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H18O9/c1-24-11-6-9(20)8(5-10(11)21)17-19(27-4)16(23)14-12(28-17)7-13(25-2)18(26-3)15(14)22/h5-7,20-22H,1-4H3
SMILES (Click to copy)
C1(OC)=CC2OC(C3C(O)=CC(OC)=C(O)C=3)=C(OC)C(=O)C=2C(O)=C1OC
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
28
Rings
3
Aromatic Rings
3
Rotatable Bonds
5
Van der Waals Molecular Volume
325.47
Topological Polar Surface Area
127.82
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
9
logP
3.51
Molar Refractivity
99.23
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Created at
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Updated at
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