Structure Database (LMSD)

Common Name
Isognaphalin 8-butyrate
Systematic Name
Synonyms
LM ID
LMPK12113102
Formula
C21H20O7
Exact Mass
Calculate m/z
384.120905
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
YJSTXVOTUMVWLV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H20O7/c1-4-8-15(23)27-19-14(25-2)11-13(22)16-17(24)21(26-3)18(28-20(16)19)12-9-6-5-7-10-12/h5-7,9-11,22H,4,8H2,1-3H3
SMILES (Click to copy)
C1(OC)=C(OC(=O)CCC)C2OC(C3C=CC=CC=3)=C(OC)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FF9NS0015
PubChem CID
44259918

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 3
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 339.85
Topological Polar Surface Area 95.20
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 4.79
Molar Refractivity 103.34

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Updated at
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