Structure Database (LMSD)

O OH O O
Common Name
Oaxacacin
Systematic Name
Synonyms
LM ID
LMPK12120229
Formula
C21H20O4
Exact Mass
Calculate m/z
336.13616
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

String Representations

InChiKey (Click to copy)
MUPBTLMABJJBPD-MDZDMXLPSA-N
InChi (Click to copy)
InChI=1S/C21H20O4/c1-21(2)12-11-15-18(25-21)13-17(23)19(20(15)24-3)16(22)10-9-14-7-5-4-6-8-14/h4-13,23H,1-3H3/b10-9+
SMILES (Click to copy)
C1=CC=CC=C1/C=C/C(=O)C1C(OC)=C2C=CC(C)(C)OC2=CC=1O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

CHEBI ID
180259
METABOLOMICS ID
FL1CA9NP0002
PubChem CID
15479311

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 324.38
Topological Polar Surface Area 57.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 4.77
Molar Refractivity 98.72

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Updated at
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