Structure Database (LMSD)

Common Name
catechin 3-decanoate
Systematic Name
2-(3,4-dihydroxyphenyl)-3-decanoyl-chromane-5,7-diol
Synonyms
LM ID
LMPK12020287
Formula
C25H32O7
Exact Mass
Calculate m/z
444.214805
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
synthetic construct (#32630)
Acylated catechin derivatives: inhibitors of DNA polymerase and angiogenesis.,
Front Biosci (Elite Ed), 2011
Pubmed ID: 21622140

String Representations

InChiKey (Click to copy)
MIEAEXDOVNYXAR-UKILVPOCSA-N
InChi (Click to copy)
InChI=1S/C25H32O7/c1-2-3-4-5-6-7-8-9-24(30)31-23-15-18-20(28)13-17(26)14-22(18)32-25(23)16-10-11-19(27)21(29)12-16/h10-14,23,25-29H,2-9,15H2,1H3/t23-,25+/m0/s1
SMILES (Click to copy)
C1(C=CC(O)=C(O)C=1)[C@@H]1[C@@H](OC(=O)CCCCCCCCC)CC2C(O)=CC(O)=CC=2O1

Other Databases

PubChem CID
3009242

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings 2
Rotatable Bonds 11
Van der Waals Molecular Volume 425.23
Topological Polar Surface Area 118.52
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 5.52
Molar Refractivity 119.62

Admin

Created at
-
Updated at
20th Apr 2021