Structure Database (LMSD)

Common Name
6-Acetyldihydrostemonal
Systematic Name
11-Hydroxy-2,3,9-trimethoxy-6-acetoxyrotenone
Synonyms
LM ID
LMPK12060054
Formula
C21H20O9
Exact Mass
Calculate m/z
416.110735
Status
Curated
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)
ZJUMLMKXRQIPRS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H20O9/c1-9(22)28-21-20-17(11-7-14(26-3)15(27-4)8-13(11)30-21)19(24)18-12(23)5-10(25-2)6-16(18)29-20/h5-8,17,20-21,23H,1-4H3
SMILES (Click to copy)
C1(OC)=CC2OC3C(OC(C)=O)OC4C(=CC(OC)=C(OC)C=4)C3C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FLIFHXNS0004
PubChem CID
14427375

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 358.61
Topological Polar Surface Area 113.89
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 9
logP 3.00
Molar Refractivity 102.90

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Updated at
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