Structure Database (LMSD)

Common Name
Garhwalin
Systematic Name
Synonyms
LM ID
LMPK12050343
Formula
C19H12O6
Exact Mass
Calculate m/z
336.06339
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
HEOAJOAZVYRLMA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H12O6/c1-21-16-7-14-11(4-5-22-14)19-17(16)18(20)12(8-23-19)10-2-3-13-15(6-10)25-9-24-13/h2-8H,9H2,1H3
SMILES (Click to copy)
C12OC=CC=1C1OC=C(C3=CC4OCOC=4C=C3)C(=O)C=1C(OC)=C2

Other Databases

METABOLOMICS ID
FLIABCNF0002
PubChem CID
188707

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 5
Aromatic Rings 4
Rotatable Bonds 2
Van der Waals Molecular Volume 260.84
Topological Polar Surface Area 75.18
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 4.84
Molar Refractivity 90.48

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Updated at
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