Structure Database (LMSD)

Common Name
Gomphrenol
Systematic Name
Synonyms
LM ID
LMPK12112878
Formula
C16H10O7
Exact Mass
Calculate m/z
314.042655
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]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
WBQNGHIOSSPSDW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H10O7/c17-8-3-1-7(2-4-8)15-14(20)12(18)11-9(23-15)5-10-16(13(11)19)22-6-21-10/h1-5,17,19-20H,6H2
SMILES (Click to copy)
C12OCOC1=C(O)C1C(=O)C(O)=C(C3C=CC(O)=CC=3)OC=1C=2

Other Databases

METABOLOMICS ID
FL5FEANS0019
PubChem CID
9883305

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 4
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 243.63
Topological Polar Surface Area 113.50
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 3.21
Molar Refractivity 79.15

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Updated at
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