Structure Database (LMSD)

Common Name
Agestricin B
Systematic Name
Synonyms
LM ID
LMPK12140629
Formula
C18H16O7
Exact Mass
Calculate m/z
344.089605
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)
BGVWSIXPZPCSLV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O7/c1-21-15-7-14-16(18(22-2)17(15)20)10(19)6-12(25-14)9-3-4-11-13(5-9)24-8-23-11/h3-5,7,12,20H,6,8H2,1-2H3
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=C4OCOC4=CC=3)CC(=O)C=2C(OC)=C1O

Other Databases

METABOLOMICS ID
FL2FECNS0004
PubChem CID
21721835

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 291.77
Topological Polar Surface Area 89.66
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 2.84
Molar Refractivity 86.09

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Updated at
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