Structure Database (LMSD)

Common Name
Cyrtominetin
Systematic Name
Synonyms
LM ID
LMPK12140413
Formula
C17H16O6
Exact Mass
Calculate m/z
316.09469
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)
AESMRHCYHARBLU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H16O6/c1-7-15(21)8(2)17-14(16(7)22)12(20)6-13(23-17)9-3-4-10(18)11(19)5-9/h3-5,13,18-19,21-22H,6H2,1-2H3
SMILES (Click to copy)
C1(O)=C(C)C2OC(C3C=C(O)C(O)=CC=3)CC(=O)C=2C(O)=C1C

Other Databases

METABOLOMICS ID
FL2FACNM0001
PubChem CID
125309

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 278.04
Topological Polar Surface Area 109.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 2.83
Molar Refractivity 81.33

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Updated at
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