Structure Database (LMSD)

Common Name
Bartericin C
Systematic Name
Synonyms
LM ID
LMPK12120031
Formula
C25H28O5
Exact Mass
Calculate m/z
408.193675
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
YSOHJTIJBIMQNH-FNORWQNLSA-N
InChi (Click to copy)
InChI=1S/C25H28O5/c1-24(2)10-9-16-11-15(6-8-21(16)30-24)5-7-19(26)18-12-17-13-23(25(3,4)28)29-22(17)14-20(18)27/h5-8,11-12,14,23,27-28H,9-10,13H2,1-4H3/b7-5+
SMILES (Click to copy)
C1C2CC(C(O)(C)C)OC=2C=C(O)C=1C(=O)/C=C/C1C=C2CCC(C)(C)OC2=CC=1

Other Databases

CHEBI ID
185365
METABOLOMICS ID
FL1C1AND0001
PubChem CID
12136211

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 392.65
Topological Polar Surface Area 80.13
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 5.33
Molar Refractivity 116.90

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Updated at
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