Structure Database (LMSD)

Common Name
Crotaramin
Systematic Name
Synonyms
LM ID
LMPK12120451
Formula
C21H22O4
Exact Mass
Calculate m/z
338.15181
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
XRPKPDHAYAOPTH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H22O4/c1-21(2)13-12-17-19(25-21)11-9-16(20(17)23)18(22)10-6-14-4-7-15(24-3)8-5-14/h4-5,7-9,11-13,23H,6,10H2,1-3H3
SMILES (Click to copy)
C1(OC)C=CC(CCC(C2C=CC3OC(C)(C)C=CC=3C=2O)=O)=CC=1

Other Databases

METABOLOMICS ID
FL1D1ANP0001
PubChem CID
11325222

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 327.02
Topological Polar Surface Area 57.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 4.69
Molar Refractivity 98.01

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Updated at
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