Structure Database (LMSD)

Common Name
Jamaicin
Systematic Name
Synonyms
LM ID
LMPK12050075
Formula
C22H18O6
Exact Mass
Calculate m/z
378.11034
Status
Curated
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)
WITLAWYGGVAFLU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H18O6/c1-22(2)7-6-12-16(28-22)5-4-13-20(23)15(10-25-21(12)13)14-8-18-19(27-11-26-18)9-17(14)24-3/h4-10H,11H2,1-3H3
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1OC=C(C3C=C4OCOC4=CC=3OC)C(=O)C=1C=C2

Other Databases

METABOLOMICS ID
FLIA1LNP0002
PubChem CID
12304682

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 5
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 323.64
Topological Polar Surface Area 73.34
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 5.57
Molar Refractivity 104.96

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Updated at
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