Structure Database (LMSD)

Common Name
Leiocalycin
Systematic Name
2-Hydroxy-1,3-dimethoxy-8,9-methylenedioxypterocarpene
Synonyms
LM ID
LMPK12070157
Formula
C18H14O7
Exact Mass
Calculate m/z
342.073955
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Pterocarpans [PK1207]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
QBUHOSURLPCJPE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H14O7/c1-20-14-5-13-15(18(21-2)16(14)19)17-9(6-22-13)8-3-11-12(24-7-23-11)4-10(8)25-17/h3-5,19H,6-7H2,1-2H3
SMILES (Click to copy)
C1(OC)C(O)=C(OC)C2C3OC4=CC5OCOC=5C=C4C=3COC=2C=1

Other Databases

METABOLOMICS ID
FLIDWXNS0009
PubChem CID
44257504

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 5
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 279.41
Topological Polar Surface Area 83.89
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 3.08
Molar Refractivity 87.20

Admin

Created at
-
Updated at
-