Structure Database (LMSD)

Common Name
Junipegenin A
Systematic Name
5,7,3',5'-Tetrahydroxy-4'-methoxyisoflavone
Synonyms
LM ID
LMPK12050273
Formula
C16H12O7
Exact Mass
Calculate m/z
316.058305
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
NZVLHOXXOSELRF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O7/c1-22-16-11(19)2-7(3-12(16)20)9-6-23-13-5-8(17)4-10(18)14(13)15(9)21/h2-6,17-20H,1H3
SMILES (Click to copy)
C1(O)=CC2OC=C(C3C=C(O)C(OC)=C(O)C=3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FLIAAJNS0001
PubChem CID
5488618

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 255.99
Topological Polar Surface Area 120.36
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 3.19
Molar Refractivity 81.24

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Updated at
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