Structure Database (LMSD)

Common Name
Haplopappin
Systematic Name
Synonyms
LM ID
LMPK12112693
Formula
C25H22O7
Exact Mass
Calculate m/z
434.136555
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)
BGGFKBWQZUFYHZ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H22O7/c1-13(14-4-8-16(26)9-5-14)20-18(27)12-19(28)21-22(29)25(31-3)23(32-24(20)21)15-6-10-17(30-2)11-7-15/h4-13,26-28H,1-3H3
SMILES (Click to copy)
C1(O)=C(C(C)C2C=CC(O)=CC=2)C2OC(C3C=CC(OC)=CC=3)=C(OC)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FDBNC0001
PubChem CID
21721935

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 4
Rotatable Bonds 5
Van der Waals Molecular Volume 380.51
Topological Polar Surface Area 109.36
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 5.65
Molar Refractivity 120.09

Admin

Created at
-
Updated at
-