Structure Database (LMSD)

Common Name
Villinol
Systematic Name
Synonyms
LM ID
LMPK12060072
Formula
C24H22O8
Exact Mass
Calculate m/z
438.13147
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)
GMVHFTVCPPCMGW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C24H22O8/c1-10(2)14-7-12-15(30-14)8-13(25)20-21(26)19-11-6-17(27-3)18(28-4)9-16(11)31-24(29-5)23(19)32-22(12)20/h6,8-9,14,24-25H,1,7H2,2-5H3
SMILES (Click to copy)
C12OC(C(C)=C)CC=1C1OC3C(OC)OC4=C(C=C(OC)C(OC)=C4)C=3C(=O)C=1C(O)=C2

Other Databases

CHEBI ID
169142
METABOLOMICS ID
FLIFWYNF0003
PubChem CID
14427377

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 5
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 375.82
Topological Polar Surface Area 100.73
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 8
logP 5.29
Molar Refractivity 116.62

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Updated at
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