Structure Database (LMSD)

Common Name
Macrophyllol A (flavone)
Systematic Name
5-Hydroxy-7,8-dimethoxy-6-(2-hydroxy-5-methoxybenzyl)flavanone
Synonyms
LM ID
LMPK12140654
Formula
C25H24O7
Exact Mass
Calculate m/z
436.152205
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
JPVGMUKLJFGCKP-FQEVSTJZSA-N
InChi (Click to copy)
InChI=1S/C25H24O7/c1-29-16-9-10-18(26)15(11-16)12-17-22(28)21-19(27)13-20(14-7-5-4-6-8-14)32-24(21)25(31-3)23(17)30-2/h4-11,20,26,28H,12-13H2,1-3H3/t20-/m0/s1
SMILES (Click to copy)
C12C(O)=C(CC3C(O)=CC=C(OC)C=3)C(OC)=C(OC)C=1O[C@H](C1C=CC=CC=1)CC2=O

Other Databases

CHEBI ID
185938
METABOLOMICS ID
FL2FF9NC0001
PubChem CID
42608112

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 394.05
Topological Polar Surface Area 96.52
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 4.42
Molar Refractivity 117.43

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Updated at
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