Structure Database (LMSD)

Common Name
Pratensein 7-O-(6''-malonylglucoside)
Systematic Name
5,7,3'-Trihydroxy-4'-methoxyisoflavone 7-O- (6"-malonylglucoside)
Synonyms
LM ID
LMPK12050260
Formula
C25H24O14
Exact Mass
Calculate m/z
548.116611
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/
Ptychostomum capillare (#99387)
Bryopsida (#3214)
The first identification of isoflavones from a bryophyte,
Phytochemistry, 1984

String Representations

InChiKey (Click to copy)
PCJAYYSRZUYRCY-RBZNUJCTSA-N
InChi (Click to copy)
InChI=1S/C25H24O14/c1-35-15-3-2-10(4-13(15)26)12-8-36-16-6-11(5-14(27)20(16)21(12)31)38-25-24(34)23(33)22(32)17(39-25)9-37-19(30)7-18(28)29/h2-6,8,17,22-27,32-34H,7,9H2,1H3,(H,28,29)/t17-,22-,23+,24-,25-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O1)C1C=C(O)C2C(=O)C(C3C=C(O)C(OC)=CC=3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIAAEGS0002
PubChem CID
101010456

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 4
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 455.58
Topological Polar Surface Area 224.72
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 14
logP 2.70
Molar Refractivity 131.48

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Created at
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Updated at
19th May 2025