Structure Database (LMSD)

Common Name
Obovatin
Systematic Name
Synonyms
LM ID
LMPK12140208
Formula
C20H18O4
Exact Mass
Calculate m/z
322.12051
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)
VYVZELWVPQMZDE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H18O4/c1-20(2)9-8-13-17(24-20)11-15(22)18-14(21)10-16(23-19(13)18)12-6-4-3-5-7-12/h3-9,11,16,22H,10H2,1-2H3
SMILES (Click to copy)
C1C2OC(C)(C)C=CC=2C2OC(C3C=CC=CC=3)CC(=O)C=2C=1O

Other Databases

METABOLOMICS ID
FL2FA9NP0003
PubChem CID
13940732

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 297.36
Topological Polar Surface Area 59.90
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 4.57
Molar Refractivity 91.12

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Updated at
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