Structure Database (LMSD)

Common Name
Epigallocatechin 3,4',-di-O-gallate
Systematic Name
Synonyms
LM ID
LMPK12020127
Formula
C29H22O15
Exact Mass
Calculate m/z
610.095875
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)
LPOACLRSLAMIRP-ZEQKJWHPSA-N
InChi (Click to copy)
InChI=1S/C29H22O15/c30-13-7-15(31)14-9-23(43-28(40)11-3-16(32)24(38)17(33)4-11)26(42-22(14)8-13)10-1-20(36)27(21(37)2-10)44-29(41)12-5-18(34)25(39)19(35)6-12/h1-8,23,26,30-39H,9H2/t23-,26-/m1/s1
SMILES (Click to copy)
C1(O)C=C2O[C@H](C3C=C(O)C(OC(=O)C4C=C(O)C(O)=C(O)C=4)=C(O)C=3)[C@H](OC(C3C=C(O)C(O)=C(O)C=3)=O)CC2=C(O)C=1

Other Databases

HMDB ID
HMDB0039298
METABOLOMICS ID
FL63AGNS0011
PubChem CID
467301

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 4
Rotatable Bonds 7
Van der Waals Molecular Volume 499.75
Topological Polar Surface Area 266.20
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 15
logP 3.15
Molar Refractivity 144.16

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Updated at
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