Structure Database (LMSD)

Common Name
catechin 3-hexanoate
Systematic Name
2-(3,4-dihydroxyphenyl)-3-hexanoyl-chromane-5,7-diol
Synonyms
LM ID
LMPK12020285
Formula
C21H24O7
Exact Mass
Calculate m/z
388.152205
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)
BUJKDCHBKBKPGU-PZJWPPBQSA-N
InChi (Click to copy)
InChI=1S/C21H24O7/c1-2-3-4-5-20(26)27-19-11-14-16(24)9-13(22)10-18(14)28-21(19)12-6-7-15(23)17(25)8-12/h6-10,19,21-25H,2-5,11H2,1H3/t19-,21+/m0/s1
SMILES (Click to copy)
C1(C=CC(O)=C(O)C=1)[C@@H]1[C@@H](OC(=O)CCCCC)CC2C(O)=CC(O)=CC=2O1

Other Databases

PubChem CID
3009238

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 3
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 356.03
Topological Polar Surface Area 118.52
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 3.96
Molar Refractivity 101.15

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Updated at
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