Structure Database (LMSD)

Common Name
Millettocalyxin B
Systematic Name
Synonyms
LM ID
LMPK12110064
Formula
C22H20O6
Exact Mass
Calculate m/z
380.12599
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)
SGQVUQLRURNBCN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H20O6/c1-13(2)6-7-25-22-9-15-16(23)10-18(28-19(15)11-20(22)24-3)14-4-5-17-21(8-14)27-12-26-17/h4-6,8-11H,7,12H2,1-3H3
SMILES (Click to copy)
C12C(=O)C=C(C3C=C4OCOC4=CC=3)OC=1C=C(OC)C(OC/C=C(\C)/C)=C2

Other Databases

METABOLOMICS ID
FL3F2CNI0001
PubChem CID
11143397

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 336.00
Topological Polar Surface Area 71.27
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 5.73
Molar Refractivity 106.12

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Updated at
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