Structure Database (LMSD)

Common Name
Brosimone H
Systematic Name
Synonyms
LM ID
LMPK12110899
Formula
C31H36O6
Exact Mass
Calculate m/z
504.25119
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)
HLKOYMOJPUHOBW-RGVLZGJSSA-N
InChi (Click to copy)
InChI=1S/C31H36O6/c1-18(2)8-7-9-20(5)11-14-23-27(36-6)17-26(34)28-29(35)24(13-10-19(3)4)30(37-31(23)28)22-15-12-21(32)16-25(22)33/h8,10-12,15-17,32-34H,7,9,13-14H2,1-6H3/b20-11+
SMILES (Click to copy)
C1(OC)=C(C/C=C(/CC/C=C(/C)\C)\C)C2OC(C3C(O)=CC(O)=CC=3)=C(C/C=C(/C)\C)C(=O)C=2C(O)=C1

References

Taxonomy Information

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

Other Databases

CHEBI ID
190090
METABOLOMICS ID
FL3FALNI0010
PubChem CID
44258293

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 3
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 498.78
Topological Polar Surface Area 100.13
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 8.23
Molar Refractivity 148.84

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Updated at
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