Structure Database (LMSD)

Common Name
Alluaudiol
Systematic Name
Synonyms
LM ID
LMPK12112777
Formula
C17H14O8
Exact Mass
Calculate m/z
346.06887
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

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)
NYLZWWYZSQFXJT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O8/c1-6-8(18)5-11-12(13(6)21)15(23)17(24-2)16(25-11)7-3-9(19)14(22)10(20)4-7/h3-5,18-22H,1-2H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=C(O)C=3)=C(OC)C(=O)C=2C(O)=C1C

Other Databases

CHEBI ID
193198
METABOLOMICS ID
FL5FDGNM0001
PubChem CID
44259707

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 282.08
Topological Polar Surface Area 140.59
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 3.20
Molar Refractivity 87.64

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Updated at
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