Structure Database (LMSD)

Systematic Name
(2S)-4',5-Dihydroxy-8-hydroxymethyl-6'',6''-dimethylpyrano[2'',3'':7,6]flavanone
Synonyms
LM ID
LMPK12140320
Formula
C21H20O6
Exact Mass
Calculate m/z
368.12599
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)
NDFCDWPCDQESDP-INIZCTEOSA-N
InChi (Click to copy)
InChI=1S/C21H20O6/c1-21(2)8-7-13-18(25)17-15(24)9-16(11-3-5-12(23)6-4-11)26-20(17)14(10-22)19(13)27-21/h3-8,16,22-23,25H,9-10H2,1-2H3/t16-/m0/s1
SMILES (Click to copy)
C12OC(C)(C)C=CC1=C(O)C1C(=O)C[C@@H](C3C=CC(O)=CC=3)OC=1C=2CO

Other Databases

METABOLOMICS ID
FL2FAANP0015
PubChem CID
10970624

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 100.36
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 3.77
Molar Refractivity 98.71

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Updated at
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