Structure Database (LMSD)

Common Name
Agehoustin C
Systematic Name
Synonyms
LM ID
LMPK12111505
Formula
Exact Mass
Calculate m/z
448.13695
Status
Active

Classification

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
KRJLTJWSTDCFMW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H24O10/c1-25-13-8-10(16(26-2)15(24)17(13)27-3)12-9-11(23)14-18(28-4)20(29-5)22(31-7)21(30-6)19(14)32-12/h8-9,24H,1-7H3
SMILES (Click to copy)
C1(OC)=C(OC)C2OC(C3C(OC)=C(O)C(OC)=C(OC)C=3)=CC(=O)C=2C(OC)=C1OC

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 386.16
Topological Polar Surface Area 115.05
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 10
logP 4.13
Molar Refractivity 115.56

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Created at
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Updated at
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