Structure Database (LMSD)

Common Name
9-O-Methylglyceofuran
Systematic Name
Synonyms
LM ID
LMPK12070112
Formula
C21H20O6
Exact Mass
Calculate m/z
368.12599
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Pterocarpans [PK1207]

String Representations

InChiKey (Click to copy)
XRYDGCQYNMEJEL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H20O6/c1-20(2,22)18-7-11-6-13-16(9-15(11)26-18)25-10-21(23)14-5-4-12(24-3)8-17(14)27-19(13)21/h4-9,19,22-23H,10H2,1-3H3
SMILES (Click to copy)
C12OC(C(O)(C)C)=CC1=CC1C3OC4=CC(OC)=CC=C4C3(O)COC=1C=2

References

Taxonomy Information

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

Other Databases

HMDB ID
HMDB0034112
CHEBI ID
175725
METABOLOMICS ID
FLIDHXNF0006
PubChem CID
44257481

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 5
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 322.52
Topological Polar Surface Area 83.59
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 3.48
Molar Refractivity 98.10

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Created at
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Updated at
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