Structure Database (LMSD)

Common Name
Stachyoidin
Systematic Name
Synonyms
LM ID
LMPK12110160
Formula
C23H20O6
Exact Mass
Calculate m/z
392.12599
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)
IBYJDRSNJZQSAQ-YLJYHZDGSA-N
InChi (Click to copy)
InChI=1S/C23H20O6/c1-23(2)22(25)20-17(29-23)11-27-16-10-15(26-3)18-13(24)9-14(28-21(18)19(16)20)12-7-5-4-6-8-12/h4-10,17,20H,11H2,1-3H3/t17-,20-/m1/s1
SMILES (Click to copy)
C12C(=O)C=C(C3C=CC=CC=3)OC=1C1[C@]3([H])C(=O)C(C)(C)O[C@]3([H])COC=1C=C2OC

Other Databases

METABOLOMICS ID
FL3FA9ND0001
PubChem CID
44257634

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 5
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 340.94
Topological Polar Surface Area 79.11
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 5.45
Molar Refractivity 108.29

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Updated at
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