Structure Database (LMSD)

Common Name
Epicatechin 3,5-di-O-gallate
Systematic Name
Synonyms
LM ID
LMPK12020099
Formula
C29H22O14
Exact Mass
Calculate m/z
594.10096
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
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
RHDJFGKNTUPFEZ-SHQCIBLASA-N
InChi (Click to copy)
InChI=1S/C29H22O14/c30-14-8-22-15(23(9-14)42-28(39)12-4-18(33)25(37)19(34)5-12)10-24(27(41-22)11-1-2-16(31)17(32)3-11)43-29(40)13-6-20(35)26(38)21(36)7-13/h1-9,24,27,30-38H,10H2/t24-,27-/m1/s1
SMILES (Click to copy)
C1(O)C=C2O[C@H](C3C=C(O)C(O)=CC=3)[C@H](OC(=O)C3C=C(O)C(O)=C(O)C=3)CC2=C(OC(=O)C2C=C(O)C(O)=C(O)C=2)C=1

Other Databases

CHEBI ID
187544
METABOLOMICS ID
FL63ACNS0015
PubChem CID
14284594

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 4
Rotatable Bonds 7
Van der Waals Molecular Volume 490.96
Topological Polar Surface Area 245.97
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 3.44
Molar Refractivity 142.50

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Updated at
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