Structure Database (LMSD)

Common Name
Isorhynchospermin
Systematic Name
Synonyms
LM ID
LMPK12112651
Formula
C22H22O7
Exact Mass
Calculate m/z
398.136555
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)
VADQDPHFUHJWBE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H22O7/c1-11(2)5-7-13-16(28-4)10-17-18(19(13)24)20(25)21(26)22(29-17)12-6-8-15(27-3)14(23)9-12/h5-6,8-10,23-24,26H,7H2,1-4H3
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=C(O)C(OC)=CC=3)=C(O)C(=O)C=2C(O)=C1C/C=C(\C)/C

Other Databases

CHEBI ID
178231
METABOLOMICS ID
FL5FCENI0002
PubChem CID
44259626

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 357.15
Topological Polar Surface Area 109.36
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 5.00
Molar Refractivity 109.26

Admin

Created at
-
Updated at
-