Structure Database (LMSD)

Common Name
Melinervin
Systematic Name
Synonyms
LM ID
LMPK12113347
Formula
C18H14O9
Exact Mass
Calculate m/z
374.063785
Status
Curated
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)
UTYCJCKEEFUSMZ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H14O9/c1-23-17-12(20)10-11(19)13(21)15(27-16(10)18(24-2)14(17)22)7-3-4-8-9(5-7)26-6-25-8/h3-5,20-22H,6H2,1-2H3
SMILES (Click to copy)
C1(O)=C(OC)C2OC(C3C=CC4OCOC=4C=3)=C(O)C(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL5FGCNS0021
PubChem CID
44260069

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 295.81
Topological Polar Surface Area 131.96
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 9
logP 3.22
Molar Refractivity 92.25

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Updated at
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