Structure Database (LMSD)

Common Name
Catechin 5-O-beta-D-apiofuranoside
Systematic Name
Synonyms
LM ID
LMPK12020054
Formula
C20H22O10
Exact Mass
Calculate m/z
422.1213
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)
CQLVDGMTYYDVHM-YAVHWGEVSA-N
InChi (Click to copy)
InChI=1S/C20H22O10/c21-7-20(27)8-28-19(18(20)26)30-16-5-10(22)4-15-11(16)6-14(25)17(29-15)9-1-2-12(23)13(24)3-9/h1-5,14,17-19,21-27H,6-8H2/t14-,17+,18-,19-,20+/m0/s1
SMILES (Click to copy)
C1(O)C=C2O[C@H](C3C=C(O)C(O)=CC=3)[C@@H](O)CC2=C(O[C@@H]2OC[C@@](CO)(O)[C@H]2O)C=1

Other Databases

METABOLOMICS ID
FL63ACGS0009
PubChem CID
44257080

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 355.38
Topological Polar Surface Area 173.44
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 10
logP 1.38
Molar Refractivity 102.40

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Updated at
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