Structure Database (LMSD)

Common Name
Obovatin methyl ether
Systematic Name
Synonyms
LM ID
LMPK12140206
Formula
C21H20O4
Exact Mass
Calculate m/z
336.13616
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
ITOTUSMHIQFNHJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H20O4/c1-21(2)10-9-14-17(25-21)12-18(23-3)19-15(22)11-16(24-20(14)19)13-7-5-4-6-8-13/h4-10,12,16H,11H2,1-3H3
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1OC(C3C=CC=CC=3)CC(=O)C=1C(OC)=C2

Other Databases

CHEBI ID
180256
METABOLOMICS ID
FL2FA9NP0001
PubChem CID
2729164

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 314.66
Topological Polar Surface Area 48.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 4.87
Molar Refractivity 96.01

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Updated at
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