Structure Database (LMSD)

Common Name
Canescacarpin
Systematic Name
Synonyms
LM ID
LMPK12070110
Formula
C20H18O5
Exact Mass
Calculate m/z
338.115425
Status
Active
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/
Glycine max (#3847)
Magnoliopsida (#3398)
Novel pterocarpinoids from glycine species,
Tetrahedron Letts, 1981

String Representations

InChiKey (Click to copy)
MIYTVBARXCVVHZ-UIAACRFSSA-N
InChi (Click to copy)
InChI=1S/C20H18O5/c1-10(2)15-6-11-5-13-17(8-16(11)24-15)23-9-20(22)14-4-3-12(21)7-18(14)25-19(13)20/h3-5,7-8,15,19,21-22H,1,6,9H2,2H3/t15-,19+,20-/m1/s1
SMILES (Click to copy)
C12O[C@](C(=C)C)([H])CC1=CC1[C@]3([H])OC4=CC(O)=CC=C4[C@]3(O)COC=1C=2

Other Databases

METABOLOMICS ID
FLIDHXNF0004
PubChem CID
101682262

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 5
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 296.43
Topological Polar Surface Area 74.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.56
Molar Refractivity 91.25

Admin

Created at
-
Updated at
11th Jan 2022