Structure Database (LMSD)

Common Name
Orobol 7-O-glucoside
Systematic Name
3',4',5-Trihydroxy-7-(β-D-glucopyranosyloxy)isoflavone
Synonyms
  • Oroboside
LM ID
LMPK12050235
Formula
C21H20O11
Exact Mass
Calculate m/z
448.100565
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
WJHSRFQBVYHKKL-CMWLGVBASA-N
InChi (Click to copy)
InChI=1S/C21H20O11/c22-6-15-18(27)19(28)20(29)21(32-15)31-9-4-13(25)16-14(5-9)30-7-10(17(16)26)8-1-2-11(23)12(24)3-8/h1-5,7,15,18-25,27-29H,6H2/t15-,18-,19+,20-,21-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)C1C=C(O)C2C(=O)C(C3C=C(O)C(O)=CC=3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIAACGS0001
PubChem CID
12313772

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 365.29
Topological Polar Surface Area 192.35
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 11
logP 2.37
Molar Refractivity 110.47

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Created at
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Updated at
24th Jul 2025