Structure Database (LMSD)

Common Name
Syzygiol
Systematic Name
Synonyms
LM ID
LMPK12120417
Formula
C18H18O5
Exact Mass
Calculate m/z
314.115425
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
GVAQGCYXZYJWML-XFXZXTDPSA-N
InChi (Click to copy)
InChI=1S/C18H18O5/c1-18(2)15(23-3)10-14(21)16(17(18)22)13(20)9-12(19)11-7-5-4-6-8-11/h4-10,19,21H,1-3H3/b12-9-
SMILES (Click to copy)
C1(OC)C(C)(C)C(=O)C(C(=O)/C=C(\O)/C2C=CC=CC=2)=C(O)C=1

Other Databases

CHEBI ID
137879
METABOLOMICS ID
FL1CQUNM0004
PubChem CID
9972913

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 2
Aromatic Rings 1
Rotatable Bonds 4
Van der Waals Molecular Volume 307.17
Topological Polar Surface Area 83.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.11
Molar Refractivity 85.59

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Updated at
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