Structure Database (LMSD)

OH O HO O HO
Common Name
Bartericin B
Systematic Name
Synonyms
LM ID
LMPK12120036
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)
JZBLMRCGMUTLPS-JXMROGBWSA-N
InChi (Click to copy)
InChI=1S/C25H28O5/c1-15(2)5-8-17-11-16(6-9-20(17)26)7-10-21(27)19-12-18-13-24(25(3,4)29)30-23(18)14-22(19)28/h5-7,9-12,14,24,26,28-29H,8,13H2,1-4H3/b10-7+
SMILES (Click to copy)
C1(C/C=C(/C)\C)C(O)=CC=C(/C=C/C(=O)C2C=C3CC(C(C)(C)O)OC3=CC=2O)C=1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1C1ANF0004
PubChem CID
12136210

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 402.37
Topological Polar Surface Area 89.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 5.15
Molar Refractivity 118.15

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Created at
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Updated at
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