Structure Database (LMSD)

Common Name
Gallocatechin 7,4'-di-O-gallate
Systematic Name
Synonyms
LM ID
LMPK12020130
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)
DALCFFHLKBFKBK-BKMJKUGQSA-N
InChi (Click to copy)
InChI=1S/C29H22O15/c30-15-7-13(42-28(40)11-3-16(31)24(38)17(32)4-11)8-23-14(15)9-22(37)26(43-23)10-1-20(35)27(21(36)2-10)44-29(41)12-5-18(33)25(39)19(34)6-12/h1-8,22,26,30-39H,9H2/t22-,26+/m0/s1
SMILES (Click to copy)
C1(OC(=O)C2C=C(O)C(O)=C(O)C=2)C=C2O[C@H](C3C=C(O)C(OC(C4C=C(O)C(O)=C(O)C=4)=O)=C(O)C=3)[C@@H](O)CC2=C(O)C=1

Other Databases

METABOLOMICS ID
FL63AGNS0014
PubChem CID
44257117

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 2.80
Molar Refractivity 144.26

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Updated at
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