Structure Database (LMSD)

Common Name
Glycyrol
Systematic Name
1,9-Dihydroxy-3-methoxy-2-prenylcoumestan
Synonyms
  • Neoglycyrol
LM ID
LMPK12090044
Formula
C21H18O6
Exact Mass
Calculate m/z
366.11034
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
PVKQULHHWVQXLE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H18O6/c1-10(2)4-6-13-14(25-3)9-16-18(19(13)23)20-17(21(24)27-16)12-7-5-11(22)8-15(12)26-20/h4-5,7-9,22-23H,6H2,1-3H3
SMILES (Click to copy)
C1(OC)C(C/C=C(\C)/C)=C(O)C2C3OC4=CC(O)=CC=C4C=3C(=O)OC=2C=1

Other Databases

METABOLOMICS ID
FLIECANI0001
PubChem CID
5317757

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 4
Rotatable Bonds 3
Van der Waals Molecular Volume 307.80
Topological Polar Surface Area 93.04
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 5.52
Molar Refractivity 102.89

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Updated at
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