Structure Database (LMSD)

Common Name
Robinetinidol 3-O-gallate
Systematic Name
(2R,3S)-3,7,3',4',5'-Pentahydroxyflavan 3-O-gallate
Synonyms
LM ID
LMPK12020019
Formula
C22H18O10
Exact Mass
Calculate m/z
442.09
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/
Burkea africana (#191880)
Magnoliopsida (#3398)
Profisetinidin-type 4-arylflavan-3-ols and related δ-lactones,
Phytochemistry, 1990

String Representations

InChiKey (Click to copy)
WIEMUOLZHSVGFK-GHTZIAJQSA-N
InChi (Click to copy)
InChI=1S/C22H18O10/c23-12-2-1-9-7-18(32-22(30)11-5-15(26)20(29)16(27)6-11)21(31-17(9)8-12)10-3-13(24)19(28)14(25)4-10/h1-6,8,18,21,23-29H,7H2/t18-,21+/m0/s1
SMILES (Click to copy)
C1(O)C=C2O[C@H](C3C=C(O)C(O)=C(O)C=3)[C@@H](OC(C3C=C(O)C(O)=C(O)C=3)=O)CC2=CC=1

Other Databases

METABOLOMICS ID
FL631GNS0003
PubChem CID
14463111

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 368.52
Topological Polar Surface Area 179.21
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 10
logP 2.81
Molar Refractivity 107.77

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Created at
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Updated at
30th Apr 2025