Structure Database (LMSD)

Common Name
Isomillettone
Systematic Name
Synonyms
LM ID
LMPK12060011
Formula
C22H18O6
Exact Mass
Calculate m/z
378.11034
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Rotenoid flavonoids [PK1206]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
GMPWOFIFBQYNHH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H18O6/c1-10(2)15-6-13-14(27-15)4-3-11-21(23)20-12-5-17-18(26-9-25-17)7-16(12)24-8-19(20)28-22(11)13/h3-5,7,15,19-20H,1,6,8-9H2,2H3
SMILES (Click to copy)
C12OC(C(C)=C)CC=1C1OC3COC4=C(C=C5OCOC5=C4)C3C(=O)C=1C=C2

Other Databases

METABOLOMICS ID
FLIF1LNF0005
PubChem CID
44257399

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 6
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 324.82
Topological Polar Surface Area 73.57
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 4.27
Molar Refractivity 100.44

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Updated at
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