Structure Database (LMSD)

Common Name
Protofarrerol
Systematic Name
Synonyms
LM ID
LMPK12140695
Formula
C17H18O6
Exact Mass
Calculate m/z
318.11034
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
SNECKVXOGZRKLV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H18O6/c1-8-14(20)9(2)16-13(15(8)21)11(19)7-12(23-16)17(22)5-3-10(18)4-6-17/h3,5,12,20-22H,4,6-7H2,1-2H3
SMILES (Click to copy)
C1(C)C(O)=C(C)C2OC(C3(O)C=CC(=O)CC3)CC(=O)C=2C=1O

Other Databases

CHEBI ID
184985
METABOLOMICS ID
FL2FQUNM0003
PubChem CID
13833300

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 1
Rotatable Bonds 1
Van der Waals Molecular Volume 291.58
Topological Polar Surface Area 106.13
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 2.27
Molar Refractivity 81.96

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Updated at
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