Structure Database (LMSD)

Common Name
Broussoflavonol A
Systematic Name
Synonyms
LM ID
LMPK12112728
Formula
C26H26O7
Exact Mass
Calculate m/z
450.167855
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)
TZNGSVFGJAHTSV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C26H26O7/c1-13(2)6-8-16-23-15(10-11-26(3,4)33-23)20(29)19-21(30)25(31-5)22(32-24(16)19)14-7-9-17(27)18(28)12-14/h6-7,9-12,27-29H,8H2,1-5H3
SMILES (Click to copy)
C12OC(C)(C)C=CC1=C(O)C1C(=O)C(OC)=C(C3C=C(O)C(O)=CC=3)OC=1C=2C/C=C(\C)/C

Other Databases

METABOLOMICS ID
FL5FDCNP0002
PubChem CID
21676157

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 411.35
Topological Polar Surface Area 111.43
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 6.46
Molar Refractivity 126.96

Admin

Created at
-
Updated at
-