Structure Database (LMSD)

Common Name
Haplopappin A
Systematic Name
Synonyms
LM ID
LMPK12112594
Formula
Exact Mass
Calculate m/z
434.136555
Status
Curated

Classification

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
FHPVJDIAUBFEDI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H22O7/c1-13(14-4-8-16(26)9-5-14)20-19(31-3)12-18(27)21-22(28)23(29)24(32-25(20)21)15-6-10-17(30-2)11-7-15/h4-13,26-27,29H,1-3H3
SMILES (Click to copy)
C1(OC)=C(C(C)C2C=CC(O)=CC=2)C2OC(C3C=CC(OC)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 4
Rotatable Bonds 5
Van der Waals Molecular Volume 380.51
Topological Polar Surface Area 109.36
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 5.65
Molar Refractivity 120.09

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Updated at
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