Structure Database (LMSD)

Common Name
catechin(3',4',5,7-tetraacetate)-3-dodecanoate
Systematic Name
2-(3,4-diacetatephenyl)-3-dodecanoyl-chromane-5,7-diacetate
Synonyms
LM ID
LMPK12020292
Formula
C35H44O11
Exact Mass
Calculate m/z
640.288365
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)
SFKWOJKATULLSM-QWOOXDRHSA-N
InChi (Click to copy)
InChI=1S/C35H44O11/c1-6-7-8-9-10-11-12-13-14-15-34(40)45-33-21-28-30(43-24(4)38)19-27(41-22(2)36)20-31(28)46-35(33)26-16-17-29(42-23(3)37)32(18-26)44-25(5)39/h16-20,33,35H,6-15,21H2,1-5H3/t33-,35+/m0/s1
SMILES (Click to copy)
C1(C=CC(OC(=O)C)=C(OC(=O)C)C=1)[C@@H]1[C@@H](OC(=O)CCCCCCCCCCC)CC2C(OC(=O)C)=CC(OC(=O)C)=CC=2O1

Other Databases

PubChem CID
171119461

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 3
Aromatic Rings 2
Rotatable Bonds 21
Van der Waals Molecular Volume 622.83
Topological Polar Surface Area 142.80
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 11
logP 7.18
Molar Refractivity 167.43

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Updated at
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