Structure Database (LMSD)

Common Name
Mirificin
Systematic Name
4',7-Dihydroxy-8-(6-O-D-apio-β-D-furanosyl-β-D-glucopyranosyl) flavone
Synonyms
LM ID
LMPK12050008
Formula
C26H28O13
Exact Mass
Calculate m/z
548.152996
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/
Pueraria candollei var. mirifica (#861244)
Magnoliopsida (#3398)
Puerarin 6″-O-β-apiofuranoside, a C-glycosylisoflavone O-glycoside from Pueraria mirifica,
Phytochemistry, 1986

String Representations

InChiKey (Click to copy)
ZBXWGKPUSLRPHX-QOIVFALESA-N
InChi (Click to copy)
InChI=1S/C26H28O13/c27-9-26(35)10-38-25(24(26)34)37-8-16-19(31)20(32)21(33)23(39-16)17-15(29)6-5-13-18(30)14(7-36-22(13)17)11-1-3-12(28)4-2-11/h1-7,16,19-21,23-25,27-29,31-35H,8-10H2/t16-,19-,20+,21-,23+,24+,25-,26-/m1/s1
SMILES (Click to copy)
O[C@H]1[C@H](OC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](C3=C(O)C=CC4C(C(=COC=43)C3=CC=C(C=C3)O)=O)O2)OC[C@@]1(CO)O

Other Databases

CHEBI ID
85168
METABOLOMICS ID
FLIA1ACS0004
PubChem CID
21676217

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 457.01
Topological Polar Surface Area 223.88
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 13
logP 2.61
Molar Refractivity 135.78

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Created at
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Updated at
26th Jul 2025