Structure Database (LMSD)

Common Name
Muxiangrin I
Systematic Name
Synonyms
  • Muxiangrine I
LM ID
LMPK12111044
Formula
C23H22O6
Exact Mass
Calculate m/z
394.14164
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]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
PVTASJQBVPOLER-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H22O6/c1-11-19(26)18-15(24)10-17(28-21(18)12(2)20(11)27-5)14-8-13-6-7-23(3,4)29-22(13)16(25)9-14/h6-10,25-26H,1-5H3
SMILES (Click to copy)
C12C(=O)C=C(C3C=C(O)C4OC(C)(C)C=CC=4C=3)OC=1C(C)=C(OC)C(C)=C2O

Other Databases

CHEBI ID
168349
METABOLOMICS ID
FL3FCCNP0002
PubChem CID
44258380

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 353.30
Topological Polar Surface Area 91.20
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 5.87
Molar Refractivity 111.64

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Updated at
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