Structure Database (LMSD)

Systematic Name
(2S)-5,3'-Dihydroxy-4'-methoxy-6'',6''-dimethylpyrano[2'',3'':7,8]flavanone
Synonyms
LM ID
LMPK12140385
Formula
C21H20O6
Exact Mass
Calculate m/z
368.12599
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)
IAYOSEMOKOQXBK-KRWDZBQOSA-N
InChi (Click to copy)
InChI=1S/C21H20O6/c1-21(2)7-6-12-18(27-21)10-15(24)19-14(23)9-17(26-20(12)19)11-4-5-16(25-3)13(22)8-11/h4-8,10,17,22,24H,9H2,1-3H3/t17-/m0/s1
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1O[C@H](C3C=CC(OC)=C(O)C=3)CC(=O)C=1C(O)=C2

Other Databases

METABOLOMICS ID
FL2FAENP0001
PubChem CID
636525

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 332.24
Topological Polar Surface Area 89.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 4.28
Molar Refractivity 99.34

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Updated at
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