Structure Database (LMSD)

Common Name
Epigallocatechin 3,3',-di-O-gallate
Systematic Name
Synonyms
LM ID
LMPK12020126
Formula
C29H22O15
Exact Mass
Calculate m/z
610.095875
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
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
LGGSDHMXURUIDJ-YIXXDRMTSA-N
InChi (Click to copy)
InChI=1S/C29H22O15/c30-13-7-15(31)14-9-23(44-29(41)12-4-18(34)25(38)19(35)5-12)27(42-21(14)8-13)10-1-20(36)26(39)22(6-10)43-28(40)11-2-16(32)24(37)17(33)3-11/h1-8,23,27,30-39H,9H2/t23-,27-/m1/s1
SMILES (Click to copy)
C1(O)C=C2O[C@H](C3C=C(OC(C4C=C(O)C(O)=C(O)C=4)=O)C(O)=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
HMDB0039297
METABOLOMICS ID
FL63AGNS0010
PubChem CID
467300

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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