Structure Database (LMSD)

Common Name
Kanzonol S
Systematic Name
5,7,3',4'-Tetrahydroxy-8-[4-(acetyloxy)-3-methyl-2-butenyl]flavanone
Synonyms
LM ID
LMPK12140412
Formula
C22H22O8
Exact Mass
Calculate m/z
414.13147
Status
Active
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)
NMDAXWXNNIQNFH-ISAWABDASA-N
InChi (Click to copy)
InChI=1S/C22H22O8/c1-11(10-29-12(2)23)3-5-14-16(25)8-18(27)21-19(28)9-20(30-22(14)21)13-4-6-15(24)17(26)7-13/h3-4,6-8,20,24-27H,5,9-10H2,1-2H3/b11-3+/t20-/m0/s1
SMILES (Click to copy)
C1(O)C(C/C=C(/COC(C)=O)\C)=C2O[C@H](C3C=CC(O)=C(O)C=3)CC(=O)C2=C(O)C=1

Other Databases

CHEBI ID
179275
METABOLOMICS ID
FL2FACNI0018
PubChem CID
42607996

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 376.84
Topological Polar Surface Area 135.59
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 3.55
Molar Refractivity 106.44

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Updated at
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