Structure Database (LMSD)

O O O HO O
Common Name
Astraciceran
Systematic Name
7-Hydroxy-2'-methoxy-4',5'-methylenedioxyisoflavan
Synonyms
LM ID
LMPK12080032
Formula
C17H16O5
Exact Mass
Calculate m/z
300.099775
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavans [PK1208]

String Representations

InChiKey (Click to copy)
PYIXHKGTJKCVBJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H16O5/c1-19-15-7-17-16(21-9-22-17)6-13(15)11-4-10-2-3-12(18)5-14(10)20-8-11/h2-3,5-7,11,18H,4,8-9H2,1H3
SMILES (Click to copy)
C1(O)C=CC2CC(C3C=C4OCOC4=CC=3OC)COC=2C=1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FLIC1LNS0009
PubChem CID
156986

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 259.53
Topological Polar Surface Area 63.36
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 3.13
Molar Refractivity 79.65

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Updated at
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