Structure Database (LMSD)

Common Name
8-Methoxybutin
Systematic Name
Synonyms
LM ID
LMPK12140096
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)
QTTYVGOKKRMQEG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H14O6/c1-21-16-11(18)5-3-9-12(19)7-14(22-15(9)16)8-2-4-10(17)13(20)6-8/h2-6,14,17-18,20H,7H2,1H3
SMILES (Click to copy)
C1(O)=C(OC)C2OC(C3C=C(O)C(O)=CC=3)CC(=O)C=2C=C1

Other Databases

METABOLOMICS ID
FL2F3CNS0002
PubChem CID
42607836

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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