Structure Database (LMSD)

Common Name
Millettocalyxin A
Systematic Name
Synonyms
LM ID
LMPK12110056
Formula
C18H14O6
Exact Mass
Calculate m/z
326.07904
Status
Active
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)
WTLDVCUMPOWRCG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H14O6/c1-20-10-3-4-11-13(19)8-16(24-15(11)7-10)12-5-6-14-18(17(12)21-2)23-9-22-14/h3-8H,9H2,1-2H3
SMILES (Click to copy)
C12C(=O)C=C(C3C=CC4OCOC=4C=3OC)OC=1C=C(OC)C=C2

Other Databases

CHEBI ID
196322
METABOLOMICS ID
FL3F1LNS0003
PubChem CID
44257581

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 269.44
Topological Polar Surface Area 71.27
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 4.11
Molar Refractivity 87.26

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Updated at
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