Structure Database (LMSD)

Common Name
Malaccol
Systematic Name
Synonyms
LM ID
LMPK12060025
Formula
C20H16O7
Exact Mass
Calculate m/z
368.089605
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)
WEMVDFMZCALBHH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H16O7/c1-23-14-5-10-13(7-15(14)24-2)26-8-16-17(10)19(22)18-11(21)6-12-9(3-4-25-12)20(18)27-16/h3-7,16-17,21H,8H2,1-2H3
SMILES (Click to copy)
C12OC=CC=1C1OC3COC4=C(C=C(OC)C(OC)=C4)C3C(=O)C=1C(O)=C2

Other Databases

METABOLOMICS ID
FLIFALNF0002
PubChem CID
5319228

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 5
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 300.47
Topological Polar Surface Area 91.50
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 3.85
Molar Refractivity 95.41

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Updated at
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