Structure Database (LMSD)

OH HO OH OH O OH O OH OH HO O
Systematic Name
Catechin-4-ol 3-O-α-L-rhamnopyranoside
Synonyms
LM ID
LMPK12020201
Formula
C21H24O11
Exact Mass
Calculate m/z
452.131865
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavans, Flavanols and Leucoanthocyanidins [PK1202]

String Representations

InChiKey (Click to copy)
LMLPGLGFMZTXHQ-QZPWPSCLSA-N
InChi (Click to copy)
InChI=1S/C21H24O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15-29H,1H3/t7-,15-,16?,17+,18+,19+,20-,21-/m0/s1
SMILES (Click to copy)
C1(O)=CC2O[C@H](C3C=C(O)C(O)=CC=3)[C@@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)C(O)C=2C(O)=C1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL6DACGS0003
PubChem CID
44257155

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 381.47
Topological Polar Surface Area 193.67
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 11
logP 1.61
Molar Refractivity 108.17

Admin

Created at
-
Updated at
15th Oct 2021