Structure Database (LMSD)

Common Name
Stemonal
Systematic Name
Synonyms
LM ID
LMPK12060077
Formula
C19H16O8
Exact Mass
Calculate m/z
372.08452
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)
INRSYSTZYGIZOF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H16O8/c1-23-8-4-10(20)16-14(5-8)26-18-15(17(16)21)9-6-12(24-2)13(25-3)7-11(9)27-19(18)22/h4-7,19-20,22H,1-3H3
SMILES (Click to copy)
C1(OC)C=C(O)C2C(=O)C3C4=C(OC(O)C=3OC=2C=1)C=C(OC)C(OC)=C4

Other Databases

METABOLOMICS ID
FLIFWYNS0002
PubChem CID
44257425

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 304.32
Topological Polar Surface Area 109.66
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 3.47
Molar Refractivity 94.94

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Updated at
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