Structure Database (LMSD)

Common Name
Sternbin
Systematic Name
Synonyms
LM ID
LMPK12140580
Formula
C16H14O6
Exact Mass
Calculate m/z
302.07904
Status
Active
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)
DSAJORLEPQBKDA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H14O6/c1-21-9-5-12(19)16-13(20)7-14(22-15(16)6-9)8-2-3-10(17)11(18)4-8/h2-6,14,17-19H,7H2,1H3
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=C(O)C(O)=CC=3)CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL2FCCNS0001
PubChem CID
4872981

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 260.74
Topological Polar Surface Area 98.29
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 2.52
Molar Refractivity 76.75

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Updated at
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