Structure Database (LMSD)

Common Name
Apocynin A
Systematic Name
Synonyms
LM ID
LMPK12020119
Formula
C24H20O10
Exact Mass
Calculate m/z
468.10565
Status
Active
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)
WHASVNKXAVKAJA-GXOFAXAKSA-N
InChi (Click to copy)
InChI=1S/C24H20O10/c25-13-2-1-9(3-15(13)27)11-7-20(31)33-19-8-14(26)12-6-18(30)23(34-24(12)21(11)19)10-4-16(28)22(32)17(29)5-10/h1-5,8,11,18,23,25-30,32H,6-7H2/t11-,18+,23+/m0/s1
SMILES (Click to copy)
C12C[C@@H](O)[C@@H](C3C=C(O)C(O)=C(O)C=3)OC1=C1[C@H](C3C=C(O)C(O)=CC=3)CC(=O)OC1=CC=2O

Other Databases

METABOLOMICS ID
FL63AGNN0004
PubChem CID
9804654

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 5
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 390.76
Topological Polar Surface Area 181.28
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 10
logP 2.68
Molar Refractivity 115.00

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Updated at
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