Structure Database (LMSD)

Common Name
Multijuginol
Systematic Name
Synonyms
LM ID
LMPK12110184
Formula
C22H20O6
Exact Mass
Calculate m/z
380.12599
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
LWPLUSZMJGIFAR-NRSPTQNISA-N
InChi (Click to copy)
InChI=1S/C22H20O6/c1-22(2)20(24)18-17-15(27-21(18)28-22)10-14(25-3)16-12(23)9-13(26-19(16)17)11-7-5-4-6-8-11/h4-10,18,20-21,24H,1-3H3/t18-,20-,21+/m1/s1
SMILES (Click to copy)
C12C(=O)C=C(C3C=CC=CC=3)OC=1C1[C@]3([H])[C@@H](O)C(C)(C)O[C@]3([H])OC=1C=C2OC

References

Taxonomy Information

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

Other Databases

CHEBI ID
184897
METABOLOMICS ID
FL3FA9NP0007
PubChem CID
44257644

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 5
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 326.28
Topological Polar Surface Area 82.27
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 5.20
Molar Refractivity 104.44

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Updated at
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