Structure Database (LMSD)

OH OH OH O HO
Common Name
Bartericin A
Systematic Name
Synonyms
LM ID
LMPK12120061
Formula
C25H28O5
Exact Mass
Calculate m/z
408.193675
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

String Representations

InChiKey (Click to copy)
HJJNGNVCQLTMCE-JXMROGBWSA-N
InChi (Click to copy)
InChI=1S/C25H28O5/c1-15(2)5-8-18-11-17(6-9-21(18)26)7-10-22(27)20-12-19(13-23(28)16(3)4)24(29)14-25(20)30/h5-7,9-12,14,23,26,28-30H,3,8,13H2,1-2,4H3/b10-7+
SMILES (Click to copy)
C1(CC(O)C(C)=C)C(O)=CC(O)=C(C(/C=C/C2C=CC(O)=C(CC=C(C)C)C=2)=O)C=1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1C1ANI0024
PubChem CID
12136209

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 2
Aromatic Rings 2
Rotatable Bonds 8
Van der Waals Molecular Volume 412.09
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 4.97
Molar Refractivity 119.41

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Updated at
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