Structure Database (LMSD)

Common Name
catechin 3-octanoate
Systematic Name
2-(3,4-dihydroxyphenyl)-3-octanoyl-chromane-5,7-diol
Synonyms
LM ID
LMPK12020286
Formula
C23H28O7
Exact Mass
Calculate m/z
416.183505
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
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)
FQKHCXJBKHKDGT-JTHBVZDNSA-N
InChi (Click to copy)
InChI=1S/C23H28O7/c1-2-3-4-5-6-7-22(28)29-21-13-16-18(26)11-15(24)12-20(16)30-23(21)14-8-9-17(25)19(27)10-14/h8-12,21,23-27H,2-7,13H2,1H3/t21-,23+/m0/s1
SMILES (Click to copy)
C1(C=CC(O)=C(O)C=1)[C@@H]1[C@@H](OC(=O)CCCCCCC)CC2C(O)=CC(O)=CC=2O1

Other Databases

PubChem CID
3009240

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 2
Rotatable Bonds 9
Van der Waals Molecular Volume 390.63
Topological Polar Surface Area 118.52
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 4.74
Molar Refractivity 110.38

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Updated at
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