Structure Database (LMSD)

Common Name
Bonannione A
Systematic Name
Synonyms
LM ID
LMPK12140285
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]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
XYIQIBWIEGCVQY-FRKPEAEDSA-N
InChi (Click to copy)
InChI=1S/C25H28O5/c1-15(2)5-4-6-16(3)7-12-19-20(27)13-23-24(25(19)29)21(28)14-22(30-23)17-8-10-18(26)11-9-17/h5,7-11,13,22,26-27,29H,4,6,12,14H2,1-3H3/b16-7+
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)CC(=O)C=2C(O)=C1C/C=C(\C)/CC/C=C(\C)/C

Other Databases

METABOLOMICS ID
FL2FAANI0011
PubChem CID
10001495

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 5.75
Molar Refractivity 116.32

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Updated at
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