Structure Database (LMSD)

Common Name
Ambanol
Systematic Name
Synonyms
LM ID
LMPK12080058
Formula
C19H16O6
Exact Mass
Calculate m/z
340.09469
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavans [PK1208]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
DORQFPCYGCVJIH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H16O6/c1-21-15-7-18-17(24-9-25-18)5-11(15)13-8-23-16-6-14-10(2-3-22-14)4-12(16)19(13)20/h2-7,13,19-20H,8-9H2,1H3
SMILES (Click to copy)
C12OC=CC1=CC1C(O)C(C3=CC4OCOC=4C=C3OC)COC=1C=2

Other Databases

CHEBI ID
184929
METABOLOMICS ID
FLICUNNS0001
PubChem CID
44257522

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 5
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 287.92
Topological Polar Surface Area 74.66
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 3.28
Molar Refractivity 88.91

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Updated at
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