Structure Database (LMSD)

Common Name
catechin 3-eicosanoate
Systematic Name
2-(3,4-dihydroxyphenyl)-3-eicosanoyl-chromane-5,7-diol
Synonyms
LM ID
LMPK12020291
Formula
C35H52O7
Exact Mass
Calculate m/z
584.371305
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
Camellia sinensis (#4442)
Magnoliopsida (#3398)
Acylated catechin derivatives: inhibitors of DNA polymerase and angiogenesis.,
Front Biosci (Elite Ed), 2011
Pubmed ID: 21622140

String Representations

InChiKey (Click to copy)
JXWUDTVQNAKDFQ-QWOOXDRHSA-N
InChi (Click to copy)
InChI=1S/C35H52O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34(40)41-33-25-28-30(38)23-27(36)24-32(28)42-35(33)26-20-21-29(37)31(39)22-26/h20-24,33,35-39H,2-19,25H2,1H3/t33-,35+/m0/s1
SMILES (Click to copy)
C1(C=CC(O)=C(O)C=1)[C@@H]1[C@@H](OC(=O)CCCCCCCCCCCCCCCCCCC)CC2C(O)=CC(O)=CC=2O1

Other Databases

PubChem CID
171119460

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 3
Aromatic Rings 2
Rotatable Bonds 21
Van der Waals Molecular Volume 598.23
Topological Polar Surface Area 118.52
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 9.43
Molar Refractivity 165.79

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Updated at
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