Structure Database (LMSD)

HO OH OH HO OH O O
Common Name
Exiguaflavanone C
Systematic Name
Synonyms
LM ID
LMPK12140482
Formula
C25H28O7
Exact Mass
Calculate m/z
440.183505
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

String Representations

InChiKey (Click to copy)
WTIQDOKIDGQYSN-YNNZGITBSA-N
InChi (Click to copy)
InChI=1S/C25H28O7/c1-12(2)5-6-14(13(3)4)7-16-17(27)10-22-24(25(16)31)20(30)11-21(32-22)23-18(28)8-15(26)9-19(23)29/h5,8-10,14,21,26-29,31H,3,6-7,11H2,1-2,4H3/t14?,21-/m0/s1
SMILES (Click to copy)
C1(CC(C(C)=C)C/C=C(\C)/C)C(O)=CC2O[C@H](C3C(O)=CC(O)=CC=3O)CC(=O)C=2C=1O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
FL2FALNI0021
PubChem CID
42608028

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 419.95
Topological Polar Surface Area 129.52
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 5.01
Molar Refractivity 119.58

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Updated at
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