Structure Database (LMSD)

Common Name
Gallocatechin 7,3'-di-O-gallate
Systematic Name
Synonyms
LM ID
LMPK12020129
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)
KOBSSFMETRYISX-KDYSTLNUSA-N
InChi (Click to copy)
InChI=1S/C29H22O15/c30-15-7-13(42-28(40)11-2-16(31)24(37)17(32)3-11)8-22-14(15)9-21(36)27(43-22)10-1-20(35)26(39)23(6-10)44-29(41)12-4-18(33)25(38)19(34)5-12/h1-8,21,27,30-39H,9H2/t21-,27+/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(O)=C(OC(C4C=C(O)C(O)=C(O)C=4)=O)C=3)[C@@H](O)CC2=C(O)C=1

Other Databases

METABOLOMICS ID
FL63AGNS0013
PubChem CID
44257116

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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