Structure Database (LMSD)

Common Name
Villosone
Systematic Name
Synonyms
LM ID
LMPK12060029
Formula
C23H18O8
Exact Mass
Calculate m/z
422.10017
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)
NNRGXPSSXAAPIW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H18O8/c1-9(2)13-6-11-14(29-13)7-12(24)19-20(25)18-10-5-16(27-3)17(28-4)8-15(10)30-23(26)22(18)31-21(11)19/h5,7-8,13,24H,1,6H2,2-4H3
SMILES (Click to copy)
C12OC(C(C)=C)CC=1C1OC3C(=O)OC4=C(C=C(OC)C(OC)=C4)C=3C(=O)C=1C(O)=C2

Other Databases

METABOLOMICS ID
FLIFHVNF0001
PubChem CID
44257404

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 5
Aromatic Rings 4
Rotatable Bonds 3
Van der Waals Molecular Volume 344.98
Topological Polar Surface Area 110.41
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 8
logP 5.74
Molar Refractivity 114.46

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Updated at
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