Structure Database (LMSD)

O OH O OH OH HO O HO OH OH
Common Name
Monospermoside
Systematic Name
Synonyms
LM ID
LMPK12120026
Formula
C21H22O10
Exact Mass
Calculate m/z
434.1213
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)
RHWJRXHBNYDTON-RWGOFXMDSA-N
InChi (Click to copy)
InChI=1S/C21H22O10/c22-9-17-18(27)19(28)20(29)21(31-17)30-16-7-10(2-6-14(16)25)1-5-13(24)12-4-3-11(23)8-15(12)26/h1-8,17-23,25-29H,9H2/b5-1+/t17-,18-,19+,20-,21-/m1/s1
SMILES (Click to copy)
C1(O)C=CC(C(=O)/C=C/C2C=CC(O)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=2)=C(O)C=1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1C1AGS0007
PubChem CID
42607524

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 379.76
Topological Polar Surface Area 179.21
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 10
logP 1.59
Molar Refractivity 108.69

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Updated at
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