Structure Database (LMSD)

Common Name
catechin 3-octadecanoate
Systematic Name
2-(3,4-dihydroxyphenyl)-3-octadecanoyl-chromane-5,7-diol
Synonyms
  • catechin 3-stearate
LM ID
LMPK12020290
Formula
C33H48O7
Exact Mass
Calculate m/z
556.340006
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
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)
PTVAIUHIJOPCNO-CQTOTRCISA-N
InChi (Click to copy)
InChI=1S/C33H48O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32(38)39-31-23-26-28(36)21-25(34)22-30(26)40-33(31)24-18-19-27(35)29(37)20-24/h18-22,31,33-37H,2-17,23H2,1H3/t31-,33+/m0/s1
SMILES (Click to copy)
C1(C=CC(O)=C(O)C=1)[C@@H]1[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)CC2C(O)=CC(O)=CC=2O1

Other Databases

PubChem CID
11238290

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 3
Aromatic Rings 2
Rotatable Bonds 19
Van der Waals Molecular Volume 563.63
Topological Polar Surface Area 118.52
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 8.64
Molar Refractivity 156.55

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Updated at
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