Structure Database (LMSD)

Common Name
Agestricin D
Systematic Name
Synonyms
LM ID
LMPK12140627
Formula
C18H18O7
Exact Mass
Calculate m/z
346.105255
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
CRZFXGCWJNFUCY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H18O7/c1-22-13-6-9(4-5-10(13)19)12-7-11(20)16-14(25-12)8-15(23-2)17(21)18(16)24-3/h4-6,8,12,19,21H,7H2,1-3H3
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=C(OC)C(O)=CC=3)CC(=O)C=2C(OC)=C1O

Other Databases

CHEBI ID
196387
METABOLOMICS ID
FL2FECNS0002
PubChem CID
21721836

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 304.13
Topological Polar Surface Area 96.52
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 2.83
Molar Refractivity 88.19

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Updated at
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