Structure Database (LMSD)

Common Name
Brevicornin
Systematic Name
Synonyms
LM ID
LMPK12110562
Formula
C22H24O7
Exact Mass
Calculate m/z
400.152205
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
YUCRNUHJPUHOKK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H24O7/c1-22(2,28-4)10-9-14-15(23)11-16(24)17-18(25)19(26)20(29-21(14)17)12-5-7-13(27-3)8-6-12/h5-8,11,23-24,26H,9-10H2,1-4H3
SMILES (Click to copy)
C12=C(O)C=C(O)C(CCC(OC)(C)C)=C1OC(C1=CC=C(OC)C=C1)=C(O)C2=O

Other Databases

METABOLOMICS ID
FL5FABNI0003
PubChem CID
15291301

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 359.79
Topological Polar Surface Area 109.36
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 5.13
Molar Refractivity 109.50

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Updated at
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