Structure Database (LMSD)

OH OH OH O OH HO HO O OH HO O
Common Name
Okanin 3'-glucoside
Systematic Name
Synonyms
LM ID
LMPK12120155
Formula
C21H22O11
Exact Mass
Calculate m/z
450.116215
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

String Representations

InChiKey (Click to copy)
GUVPHHLUFIQDHV-DAFODLJHSA-N
InChi (Click to copy)
InChI=1S/C21H22O11/c22-8-15-17(28)18(29)19(30)21(31-15)32-20-13(25)6-3-10(16(20)27)11(23)4-1-9-2-5-12(24)14(26)7-9/h1-7,15,17-19,21-22,24-30H,8H2/b4-1+
SMILES (Click to copy)
C1(O)C=CC(C(=O)/C=C/C2C=CC(O)=C(O)C=2)=C(O)C=1OC1OC(CO)C(O)C(O)C1O

References

Taxonomy Information

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

Other Databases

CHEBI ID
179867
METABOLOMICS ID
FL1C3CGS0001
PubChem CID
14213549

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 388.55
Topological Polar Surface Area 199.44
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 11
logP 1.30
Molar Refractivity 110.35

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Updated at
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