Structure Database (LMSD)

Common Name
Sermundone
Systematic Name
Synonyms
LM ID
LMPK12060028
Formula
C19H18O7
Exact Mass
Calculate m/z
358.105255
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Rotenoid flavonoids [PK1206]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
BCRQIJDETOPQBA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H18O7/c1-22-9-4-11(20)18-15(5-9)26-16-8-25-12-7-14(24-3)13(23-2)6-10(12)17(16)19(18)21/h4-7,16-17,20H,8H2,1-3H3
SMILES (Click to copy)
C1(OC)=CC2OC3COC4=C(C=C(OC)C(OC)=C4)C3C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FLIFALNS0001
PubChem CID
44257403

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 309.07
Topological Polar Surface Area 87.59
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 3.11
Molar Refractivity 92.19

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Updated at
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