Structure Database (LMSD)

Common Name
Isocyclomorusin
Systematic Name
Synonyms
LM ID
LMPK12110923
Formula
C25H22O6
Exact Mass
Calculate m/z
418.14164
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)
UEENYRGPBCHSLB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H22O6/c1-12(2)9-18-21-23(28)20-19(11-17-14(22(20)27)7-8-25(3,4)31-17)30-24(21)15-6-5-13(26)10-16(15)29-18/h5-11,18,26-27H,1-4H3
SMILES (Click to copy)
C12OC(C)(C)C=CC1=C(O)C1C(=O)C3C(/C=C(\C)/C)OC4C=C(O)C=CC=4C=3OC=1C=2

Other Databases

HMDB ID
HMDB0030108
CHEBI ID
176046
METABOLOMICS ID
FL3FALNP0012
PubChem CID
5316261

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 5
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 372.90
Topological Polar Surface Area 93.27
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 6.64
Molar Refractivity 118.41

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Updated at
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