Structure Database (LMSD)

Common Name
Comptonin
Systematic Name
Synonyms
LM ID
LMPK12140188
Formula
C17H16O4
Exact Mass
Calculate m/z
284.10486
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
VWTJLHQGHXGHKG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H16O4/c1-10-12(18)8-15-16(17(10)20-2)13(19)9-14(21-15)11-6-4-3-5-7-11/h3-8,14,18H,9H2,1-2H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC=CC=3)CC(=O)C=2C(OC)=C1C

Other Databases

CHEBI ID
184452
METABOLOMICS ID
FL2FA9NM0002
PubChem CID
21721816

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 3
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 260.46
Topological Polar Surface Area 57.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 3.42
Molar Refractivity 78.15

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