Structure Database (LMSD)

Common Name
catechin 3-tetradecanoate
Systematic Name
2-(3,4-dihydroxyphenyl)-3-tetradecanoyl-chromane-5,7-diol
Synonyms
LM ID
LMPK12020289
Formula
C29H40O7
Exact Mass
Calculate m/z
500.277406
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)
FGYDANFBUIXEML-LMSSTIIKSA-N
InChi (Click to copy)
InChI=1S/C29H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-28(34)35-27-19-22-24(32)17-21(30)18-26(22)36-29(27)20-14-15-23(31)25(33)16-20/h14-18,27,29-33H,2-13,19H2,1H3/t27-,29+/m0/s1
SMILES (Click to copy)
C1(C=CC(O)=C(O)C=1)[C@@H]1[C@@H](OC(=O)CCCCCCCCCCCCC)CC2C(O)=CC(O)=CC=2O1

Other Databases

PubChem CID
11488932

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 3
Aromatic Rings 2
Rotatable Bonds 15
Van der Waals Molecular Volume 494.43
Topological Polar Surface Area 118.52
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 7.08
Molar Refractivity 138.09

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Updated at
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