Structure Database (LMSD)

Common Name
Odoratin
Systematic Name
Synonyms
LM ID
LMPK12050113
Formula
C17H14O6
Exact Mass
Calculate m/z
314.07904
Status
Curated
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)
BYNYZQQDQIQLSO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O6/c1-21-14-4-3-9(5-12(14)18)11-8-23-15-7-13(19)16(22-2)6-10(15)17(11)20/h3-8,18-19H,1-2H3
SMILES (Click to copy)
C1(O)=CC2OC=C(C3C=CC(OC)=C(O)C=3)C(=O)C=2C=C1OC

Other Databases

METABOLOMICS ID
FLIA2CNS0002
PubChem CID
13965473

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 264.50
Topological Polar Surface Area 89.13
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 3.79
Molar Refractivity 84.46

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Updated at
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