Structure Database (LMSD)

Common Name
Millettone
Systematic Name
Synonyms
LM ID
LMPK12060020
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)
TXNSUHKZCOMFPN-MOPGFXCFSA-N
InChi (Click to copy)
InChI=1S/C22H18O6/c1-22(2)6-5-11-14(28-22)4-3-12-20(23)19-13-7-16-17(26-10-25-16)8-15(13)24-9-18(19)27-21(11)12/h3-8,18-19H,9-10H2,1-2H3/t18-,19+/m1/s1
SMILES (Click to copy)
C12OC(C)(C)C=CC1=C1O[C@]3([H])COC4C=C5OCOC5=CC=4[C@]3([H])C(=O)C1=CC=2

Other Databases

KEGG ID
C10506
CHEBI ID
6937
METABOLOMICS ID
FLIF1LNP0002
PubChem CID
442810

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 6
Aromatic Rings 2
Rotatable Bonds 0
Van der Waals Molecular Volume 324.82
Topological Polar Surface Area 73.57
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 4.58
Molar Refractivity 101.24

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Updated at
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