Structure Database (LMSD)

Common Name
Repenol
Systematic Name
6a,12a-Dehydro-3,9,10,11-tetrahydroxy-6-acetoxyrotenone
Synonyms
LM ID
LMPK12060080
Formula
C18H12O10
Exact Mass
Calculate m/z
388.04305
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)
MQAHKRVNVQQRHE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H12O10/c1-25-18(24)28-17-16-11(7-3-2-6(19)4-9(7)27-17)14(22)12-10(26-16)5-8(20)13(21)15(12)23/h2-5,17,19-21,23H,1H3
SMILES (Click to copy)
C1(O)=CC2OC3C(OC(=O)OC)OC4C(=CC=C(O)C=4)C=3C(=O)C=2C(O)=C1O

Other Databases

METABOLOMICS ID
FLIFWYNS0005
PubChem CID
44257428

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 301.96
Topological Polar Surface Area 157.96
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 10
logP 3.36
Molar Refractivity 91.55

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Updated at
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