Structure Database (LMSD)

Common Name
Hydroxywighteone
Systematic Name
5,7,4'-Trihydroxy-6-(3-hydroxymethyl-2-butenyl)isoflavone
Synonyms
LM ID
LMPK12050195
Formula
C20H18O6
Exact Mass
Calculate m/z
354.11034
Status
Active
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)
AROTXIUFXQZGLT-BIIKFXOESA-N
InChi (Click to copy)
InChI=1S/C20H18O6/c1-11(9-21)2-7-14-16(23)8-17-18(19(14)24)20(25)15(10-26-17)12-3-5-13(22)6-4-12/h2-6,8,10,21-24H,7,9H2,1H3/b11-2+
SMILES (Click to copy)
C1(O)C(C/C=C(\C)/CO)=C(O)C2C(=O)C(C3=CC=C(O)C=C3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIAAANI0008
PubChem CID
5378945

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 313.76
Topological Polar Surface Area 111.13
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 4.24
Molar Refractivity 98.06

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Updated at
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