Structure Database (LMSD)

Common Name
Afzelechin 7-O-beta-D-apiofuranoside
Systematic Name
Synonyms
LM ID
LMPK12020031
Formula
C20H22O9
Exact Mass
Calculate m/z
406.126385
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)
BJBAEYMVZJJUEM-AXDKOMKPSA-N
InChi (Click to copy)
InChI=1S/C20H22O9/c21-8-20(26)9-27-19(18(20)25)28-12-5-14(23)13-7-15(24)17(29-16(13)6-12)10-1-3-11(22)4-2-10/h1-6,15,17-19,21-26H,7-9H2/t15-,17+,18-,19-,20+/m0/s1
SMILES (Click to copy)
C1(O[C@@H]2OC[C@@](CO)(O)[C@H]2O)C=C2O[C@H](C3C=CC(O)=CC=3)[C@@H](O)CC2=C(O)C=1

Other Databases

CHEBI ID
184546
METABOLOMICS ID
FL63AAGS0007
PubChem CID
44257062

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 346.59
Topological Polar Surface Area 153.21
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 1.67
Molar Refractivity 100.73

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Updated at
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