Structure Database (LMSD)

Common Name
Millettin
Systematic Name
Synonyms
LM ID
LMPK12160010
Formula
C25H22O6
Exact Mass
Calculate m/z
418.14164
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Other Flavonoids [PK1216]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
ZRHZEZGNBCGSBJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H22O6/c1-12(2)5-7-16-22-15(9-10-25(3,4)31-22)20(27)19-21(28)18-14-8-6-13(26)11-17(14)29-24(18)30-23(16)19/h5-6,8-11,26-27H,7H2,1-4H3
SMILES (Click to copy)
C12OC(C)(C)C=CC1=C(O)C1C(=O)C3C4=C(OC=3OC=1C=2C/C=C(\C)/C)C=C(O)C=C4

Other Databases

METABOLOMICS ID
FLIG1LNP0001
PubChem CID
157189

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 5
Aromatic Rings 4
Rotatable Bonds 2
Van der Waals Molecular Volume 362.00
Topological Polar Surface Area 95.11
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 6.98
Molar Refractivity 120.59

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Updated at
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