Structure Database (LMSD)

Common Name
Boeravinone A
Systematic Name
6a,12a-Dehydro-9,11-dihydroxy-6-methoxy-10-methylrotenone
Synonyms
LM ID
LMPK12060074
Formula
C18H14O6
Exact Mass
Calculate m/z
326.07904
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)
TXTGITRXQUOAJM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H14O6/c1-8-10(19)7-12-14(15(8)20)16(21)13-9-5-3-4-6-11(9)24-18(22-2)17(13)23-12/h3-7,18-20H,1-2H3
SMILES (Click to copy)
C1(O)=CC2OC3C(OC)OC4C(=CC=CC=4)C=3C(=O)C=2C(O)=C1C

Other Databases

CHEBI ID
185205
METABOLOMICS ID
FLIFWYNM0002
PubChem CID
14018346

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 269.44
Topological Polar Surface Area 91.20
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 4.12
Molar Refractivity 86.47

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Updated at
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