Structure Database (LMSD)

Common Name
Dehydromillettone
Systematic Name
Synonyms
  • 6a,12a-Didehydromillettone
LM ID
LMPK12060067
Formula
C22H16O6
Exact Mass
Calculate m/z
376.09469
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Rotenoid flavonoids [PK1206]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
JOEPOINDECTPQI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H16O6/c1-22(2)6-5-11-14(28-22)4-3-12-20(23)19-13-7-16-17(26-10-25-16)8-15(13)24-9-18(19)27-21(11)12/h3-8H,9-10H2,1-2H3
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1OC3COC4=C(C=C5OCOC5=C4)C=3C(=O)C=1C=C2

Other Databases

METABOLOMICS ID
FLIFWXNP0001
PubChem CID
7040274

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 6
Aromatic Rings 3
Rotatable Bonds 0
Van der Waals Molecular Volume 311.28
Topological Polar Surface Area 75.41
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 5.45
Molar Refractivity 102.74

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Updated at
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