Structure Database (LMSD)

Common Name
Apuleitrin
Systematic Name
Synonyms
LM ID
LMPK12110618
Formula
C19H18O9
Exact Mass
Calculate m/z
390.095085
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)
DTODSGVQMWBBNE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H18O9/c1-24-11-7-10-13(15(22)14(11)21)16(23)19(27-4)17(28-10)8-5-9(20)18(26-3)12(6-8)25-2/h5-7,20-22H,1-4H3
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=C(O)C(OC)=C(OC)C=3)=C(OC)C(=O)C=2C(O)=C1O

Other Databases

CHEBI ID
196365
METABOLOMICS ID
FL5FEGNS0010
PubChem CID
4277185

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 325.47
Topological Polar Surface Area 127.82
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 9
logP 3.51
Molar Refractivity 99.23

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Updated at
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