Structure Database (LMSD)

Common Name
Dehydrodihydrorotenone
Systematic Name
(2R)-1,2,12,12aα-Tetrahydro-2α-isopropyl-8,9-dimethoxy[1]benzopyrano[3,4-b]furo[2,3-h][1]benzopyran-6(6aαH)-one
Synonyms
LM ID
LMPK12060066
Formula
C23H22O6
Exact Mass
Calculate m/z
394.14164
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/
Tephrosia candida (#587868)
Magnoliopsida (#3398)
Dehydrodihydrorotenone and flemichapparin-B in Tephrosia candida,
Phytochemistry, 1987

String Representations

InChiKey (Click to copy)
BHCBWJBSVOKHRJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,11,16H,8,10H2,1-4H3
SMILES (Click to copy)
C12OC(C(C)C)CC=1C1OC3COC4C(=CC(OC)=C(OC)C=4)C=3C(=O)C=1C=C2

Other Databases

CHEBI ID
93848
METABOLOMICS ID
FLIFWXNF0007
PubChem CID
3950722

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 5
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 343.58
Topological Polar Surface Area 71.27
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 5.52
Molar Refractivity 108.93

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Created at
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Updated at
18th Aug 2025