Structure Database (LMSD)

Common Name
Pityrogrammin
Systematic Name
Synonyms
LM ID
LMPK12113085
Formula
C17H14O6
Exact Mass
Calculate m/z
314.07904
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)
YFIWRRATEOOANM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O6/c1-8-11(18)10-13(20)14(21)15(9-6-4-3-5-7-9)23-16(10)17(22-2)12(8)19/h3-7,18-19,21H,1-2H3
SMILES (Click to copy)
C1(O)=C(OC)C2OC(C3C=CC=CC=3)=C(O)C(=O)C=2C(O)=C1C

Other Databases

METABOLOMICS ID
FL5FF9NM0004
PubChem CID
14583638

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 264.50
Topological Polar Surface Area 100.13
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 3.79
Molar Refractivity 84.31

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