Structure Database (LMSD)

Common Name
Derriobtusone B
Systematic Name
2-[(1,3-Benzodioxol-5-yl)oxomethyl]-3-methoxybenzo[1,2-b:3,4-b']difuran
Synonyms
LM ID
LMPK12130060
Formula
C19H12O6
Exact Mass
Calculate m/z
336.06339
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Aurone flavonoids [PK1213]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Derris (#53864)
Magnoliopsida (#3398)
Flavonoids of Derris obtusa: Aurones and auronols,
Phytochemistry, 1976

String Representations

InChiKey (Click to copy)
OWIYWIPWFKXOFC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H12O6/c1-21-18-12-3-5-13-11(6-7-22-13)17(12)25-19(18)16(20)10-2-4-14-15(8-10)24-9-23-14/h2-8H,9H2,1H3
SMILES (Click to copy)
C12C(OC)=C(C(=O)C3C=CC4OCOC=4C=3)OC=1C1C=COC=1C=C2

Other Databases

METABOLOMICS ID
FL1AUNNF0002
PubChem CID
42607787

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 5
Aromatic Rings 4
Rotatable Bonds 3
Van der Waals Molecular Volume 260.84
Topological Polar Surface Area 75.18
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 4.15
Molar Refractivity 88.54

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Created at
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Updated at
28th Feb 2025