Structure Database (LMSD)

O O OH OH O
Common Name
Odoratol
Systematic Name
Synonyms
LM ID
LMPK12120574
Formula
C17H18O5
Exact Mass
Calculate m/z
302.115425
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
PPOABILDHKLUET-MRXNPFEDSA-N
InChi (Click to copy)
InChI=1S/C17H18O5/c1-21-12-5-3-11(4-6-12)9-16(19)17(20)14-8-7-13(22-2)10-15(14)18/h3-8,10,16,18-19H,9H2,1-2H3/t16-/m1/s1
SMILES (Click to copy)
C1(OC)C=CC(C(=O)[C@H](O)CC2C=CC(OC)=CC=2)=C(O)C=1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1DHXNS0002
PubChem CID
42607724

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 2
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 281.61
Topological Polar Surface Area 75.99
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 2.48
Molar Refractivity 82.21

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Updated at
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