Structure Database (LMSD)

Common Name
catechin 3-dodecanoate
Systematic Name
2-(3,4-dihydroxyphenyl)-3-dodecanoyl-chromane-5,7-diol
Synonyms
LM ID
LMPK12020288
Formula
C27H36O7
Exact Mass
Calculate m/z
472.246105
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

Reference
Acylated catechin derivatives: inhibitors of DNA polymerase and angiogenesis. Yoshiyuki Mizushina, Akiko Saito, Keiko Horikawa, Noriyuki Nakajima, Akira Tanaka, Hiromi Yoshida and Kiminori Matsubara. Frontiers in Bioscience E3, 1337-1348, June 1, 2011.

https://www.ncbi.nlm.nih.gov/pubmed/21622140

String Representations

InChiKey (Click to copy)
KOSUCDKDCCNEII-AHKZPQOWSA-N
InChi (Click to copy)
InChI=1S/C27H36O7/c1-2-3-4-5-6-7-8-9-10-11-26(32)33-25-17-20-22(30)15-19(28)16-24(20)34-27(25)18-12-13-21(29)23(31)14-18/h12-16,25,27-31H,2-11,17H2,1H3/t25-,27+/m0/s1
SMILES (Click to copy)
C1(C=CC(O)=C(O)C=1)[C@@H]1[C@@H](OC(=O)CCCCCCCCCCC)CC2C(O)=CC(O)=CC=2O1

Other Databases

PubChem CID
11340426

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 3
Aromatic Rings 2
Rotatable Bonds 13
Van der Waals Molecular Volume 459.83
Topological Polar Surface Area 118.52
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 6.30
Molar Refractivity 128.85

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Updated at
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