Structure Database (LMSD)

Common Name
Crotarin
Systematic Name
Synonyms
LM ID
LMPK12050280
Formula
C20H16O6
Exact Mass
Calculate m/z
352.09469
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)
YAWLWHBWDHQRRT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H16O6/c1-9(2)16-7-12-14(22)4-3-11(20(12)26-16)13-8-25-17-6-10(21)5-15(23)18(17)19(13)24/h3-6,8,16,21-23H,1,7H2,2H3
SMILES (Click to copy)
C1(O)C=C(O)C2C(=O)C(C3=C4OC(C(=C)C)CC4=C(O)C=C3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIAALNF0004
PubChem CID
5491742

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 301.40
Topological Polar Surface Area 102.20
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 4.64
Molar Refractivity 96.47

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Updated at
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