Structure Database (LMSD)

Common Name
Licoleafol
Systematic Name
(2S)-5,7,3',4'-Tetrahydroxy-8-[(E)-3-hydroxymethyl-2-butenyl]flavanone
Synonyms
LM ID
LMPK12140410
Formula
C20H20O7
Exact Mass
Calculate m/z
372.120905
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)
CIJATEIGJFIOPE-OUOXKOSGSA-N
InChi (Click to copy)
InChI=1S/C20H20O7/c1-10(9-21)2-4-12-14(23)7-16(25)19-17(26)8-18(27-20(12)19)11-3-5-13(22)15(24)6-11/h2-3,5-7,18,21-25H,4,8-9H2,1H3/b10-2+/t18-/m0/s1
SMILES (Click to copy)
C1(O)C(C/C=C(\C)/CO)=C2O[C@H](C3C=CC(O)=C(O)C=3)CC(=O)C2=C(O)C=1

Other Databases

CHEBI ID
197079
METABOLOMICS ID
FL2FACNI0016
PubChem CID
11111496

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 336.09
Topological Polar Surface Area 129.52
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 2.98
Molar Refractivity 96.90

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Updated at
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