Structure Database (LMSD)

Common Name
Mirificoumestan glycol
Systematic Name
Synonyms
LM ID
LMPK12090024
Formula
C21H20O8
Exact Mass
Calculate m/z
400.11582
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Coumestan flavonoids [PK1209]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
FDDICYCDJLNBGT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H20O8/c1-21(2,26)15(24)7-11-16-14(8-12(23)18(11)27-3)28-19-10-5-4-9(22)6-13(10)29-20(25)17(16)19/h4-6,8,15,22-24,26H,7H2,1-3H3
SMILES (Click to copy)
C1(O)=CC2OC(=O)C3C4C(CC(O)C(O)(C)C)=C(OC)C(O)=CC=4OC=3C=2C=C1

Other Databases

METABOLOMICS ID
FLIE1CNI0003
PubChem CID
13964268

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 4
Rotatable Bonds 4
Van der Waals Molecular Volume 328.02
Topological Polar Surface Area 133.50
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 4.26
Molar Refractivity 106.78

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Updated at
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