Structure Database (LMSD)

Common Name
Desmodol
Systematic Name
Synonyms
LM ID
LMPK12110730
Formula
C21H18O6
Exact Mass
Calculate m/z
366.11034
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

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)
RYSJCVDFCLGDMM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H18O6/c1-10-18(25)17-15(24)9-16(11-4-5-13(22)14(23)8-11)26-20(17)12-6-7-21(2,3)27-19(10)12/h4-9,22-23,25H,1-3H3
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1OC(C3C=C(O)C(O)=CC=3)=CC(=O)C=1C(O)=C2C

Other Databases

CHEBI ID
189231
METABOLOMICS ID
FL3FACNP0001
PubChem CID
11100628

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 318.70
Topological Polar Surface Area 102.20
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 5.26
Molar Refractivity 102.01

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Updated at
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