Structure Database (LMSD)

Common Name
Repenone
Systematic Name
6a,12a-Dehydro-9,10,11-trihydroxy-6-acetoxyrotenone
Synonyms
LM ID
LMPK12060079
Formula
C18H12O9
Exact Mass
Calculate m/z
372.048135
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)
JHFAKPWBUSBCCY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H12O9/c1-24-18(23)27-17-16-11(7-4-2-3-5-9(7)26-17)14(21)12-10(25-16)6-8(19)13(20)15(12)22/h2-6,17,19-20,22H,1H3
SMILES (Click to copy)
C1(O)=CC2OC3C(OC(=O)OC)OC4C(=CC=CC=4)C=3C(=O)C=2C(O)=C1O

Other Databases

METABOLOMICS ID
FLIFWYNS0004
PubChem CID
44257427

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 293.17
Topological Polar Surface Area 137.73
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 9
logP 3.65
Molar Refractivity 89.88

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Updated at
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