Structure Database (LMSD)

Common Name
Brosimone I
Systematic Name
Synonyms
LM ID
LMPK12110890
Formula
C25H24O6
Exact Mass
Calculate m/z
420.15729
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)
AXHZIEAQVMBUKO-FNORWQNLSA-N
InChi (Click to copy)
InChI=1S/C25H24O6/c1-12(2)5-7-15-17(27)11-20-21(23(15)28)24(29)22-19(9-13(3)4)30-18-10-14(26)6-8-16(18)25(22)31-20/h5-12,19,26-28H,1-4H3/b7-5+
SMILES (Click to copy)
C1(O)=CC2OC3C4C=CC(O)=CC=4OC(/C=C(\C)/C)C=3C(=O)C=2C(O)=C1/C=C/C(C)C

Other Databases

HMDB ID
HMDB0040480
CHEBI ID
175357
METABOLOMICS ID
FL3FALNI0001
PubChem CID
9979523

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 385.26
Topological Polar Surface Area 102.20
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 6.55
Molar Refractivity 119.69

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Updated at
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