Structure Database (LMSD)

Common Name
Epimesquitol-4alpha-ol 4-ethyl ether
Systematic Name
Synonyms
LM ID
LMPK12020196
Formula
C17H18O7
Exact Mass
Calculate m/z
334.105255
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]
Flavans, Flavanols and Leucoanthocyanidins [PK1202]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
NQOFTXRHCNWFGZ-ARFHVFGLSA-N
InChi (Click to copy)
InChI=1S/C17H18O7/c1-2-23-16-9-4-6-11(19)13(21)17(9)24-15(14(16)22)8-3-5-10(18)12(20)7-8/h3-7,14-16,18-22H,2H2,1H3/t14-,15+,16+/m0/s1
SMILES (Click to copy)
C1(O)=C(O)C2O[C@H](C3C=C(O)C(O)=CC=3)[C@H](O)[C@H](OCC)C=2C=C1

Other Databases

CHEBI ID
184550
METABOLOMICS ID
FL6D3CNS0006
PubChem CID
21676333

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 289.47
Topological Polar Surface Area 121.68
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 2.65
Molar Refractivity 84.29

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Updated at
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