Structure Database (LMSD)

Common Name
Multijugin
Systematic Name
Synonyms
LM ID
LMPK12110164
Formula
C24H22O7
Exact Mass
Calculate m/z
422.136555
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)
XMJHOTVIJNLONQ-ACIOBRDBSA-N
InChi (Click to copy)
InChI=1S/C24H22O7/c1-12(25)28-22-20-19-17(30-23(20)31-24(22,2)3)11-16(27-4)18-14(26)10-15(29-21(18)19)13-8-6-5-7-9-13/h5-11,20,22-23H,1-4H3/t20-,22-,23+/m0/s1
SMILES (Click to copy)
C12C(=O)C=C(C3C=CC=CC=3)OC=1C1[C@@]3([H])[C@H](OC(C)=O)C(C)(C)O[C@@]3([H])OC=1C=C2OC

Other Databases

METABOLOMICS ID
FL3FA9NF0003
PubChem CID
44257636

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 5
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 367.03
Topological Polar Surface Area 88.34
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 7
logP 5.77
Molar Refractivity 113.99

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Updated at
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