Structure Database (LMSD)

Systematic Name
(-)-4,9,11,12a-Tetrahydroxyrotenone
Synonyms
LM ID
LMPK12060055
Formula
C16H12O7
Exact Mass
Calculate m/z
316.058305
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)
TVQJMSRBMUCDHT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O7/c17-7-4-10(19)13-11(5-7)23-12-6-22-14-8(2-1-3-9(14)18)16(12,21)15(13)20/h1-5,12,17-19,21H,6H2
SMILES (Click to copy)
C1(O)=CC2OC3COC4C(=CC=CC=4O)C3(O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FLIFHXNS0005
PubChem CID
44257417

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 4
Aromatic Rings 2
Rotatable Bonds 0
Van der Waals Molecular Volume 257.17
Topological Polar Surface Area 120.59
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 1.60
Molar Refractivity 77.02

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