Structure Database (LMSD)

Common Name
Crotalarin
Systematic Name
Synonyms
LM ID
LMPK12050208
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]
Isoflavonoids [PK1205]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
XIQJWMALSPXBMN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H18O5/c1-20(2)8-7-13-16(25-20)9-15(22)17-18(23)14(10-24-19(13)17)11-3-5-12(21)6-4-11/h3-6,9-10,21-22H,7-8H2,1-2H3
SMILES (Click to copy)
C12OC(C)(C)CCC=1C1OC=C(C3=CC=C(O)C=C3)C(=O)C=1C(O)=C2

Other Databases

CHEBI ID
187371
METABOLOMICS ID
FLIAAANP0008
PubChem CID
5489401

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 295.25
Topological Polar Surface Area 81.97
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 5.16
Molar Refractivity 94.90

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Updated at
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