Structure Database (LMSD)

Common Name
Isochamanetin
Systematic Name
Synonyms
LM ID
LMPK12140146
Formula
C22H18O5
Exact Mass
Calculate m/z
362.115425
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
KSBALECVCJXYHU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H18O5/c23-16-9-5-4-8-14(16)10-15-17(24)11-20-21(22(15)26)18(25)12-19(27-20)13-6-2-1-3-7-13/h1-9,11,19,23-24,26H,10,12H2
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC=CC=3)CC(=O)C=2C(O)=C1CC1C(O)=CC=CC=1

Other Databases

METABOLOMICS ID
FL2FA9NC0001
PubChem CID
21721817

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 324.57
Topological Polar Surface Area 89.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 4.10
Molar Refractivity 99.44

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Updated at
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