Structure Database (LMSD)

Common Name
Broussoflavan A
Systematic Name
Synonyms
LM ID
LMPK12020243
Formula
C25H30O6
Exact Mass
Calculate m/z
426.20424
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavans, Flavanols and Leucoanthocyanidins [PK1202]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
YJRPYTOREHMPPM-HRRASNIPSA-N
InChi (Click to copy)
InChI=1S/C25H30O6/c1-13(2)5-9-16-17(19-10-7-14-6-8-15(26)11-20(14)30-19)12-18-22(28)24(29)25(3,4)31-23(18)21(16)27/h5-6,8,11-12,19,22,24,26-29H,7,9-10H2,1-4H3/t19-,22?,24?/m0/s1
SMILES (Click to copy)
C1(O)=CC2O[C@H](C3C(C/C=C(\C)/C)=C(O)C4OC(C)(C)C(O)C(O)C=4C=3)CCC=2C=C1

Other Databases

CHEBI ID
193255
METABOLOMICS ID
FL6F1CNP0003
PubChem CID
44257178

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 404.08
Topological Polar Surface Area 103.52
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 4.81
Molar Refractivity 117.74

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Updated at
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