Structure Database (LMSD)

Common Name
Flemistrictin D
Systematic Name
Synonyms
LM ID
LMPK12120554
Formula
C21H22O5
Exact Mass
Calculate m/z
354.146725
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
LJNJHJBBLPMBSN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H22O5/c1-21(2)12-11-14-17(23)16(20(25-3)18(24)19(14)26-21)15(22)10-9-13-7-5-4-6-8-13/h4-8,11-12,23-24H,9-10H2,1-3H3
SMILES (Click to copy)
C1C=CC=CC=1CCC(=O)C1C(O)=C2C=CC(C)(C)OC2=C(O)C=1OC

Other Databases

METABOLOMICS ID
FL1DE9NP0001
PubChem CID
42607712

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 335.81
Topological Polar Surface Area 78.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 4.39
Molar Refractivity 99.67

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Updated at
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