Structure Database (LMSD)

Common Name
Prunin 6''-O-gallate
Systematic Name
Synonyms
LM ID
LMPK12140244
Formula
C28H26O14
Exact Mass
Calculate m/z
586.13226
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
UNTKZTADYPALEE-PSLZPSDBSA-N
InChi (Click to copy)
InChI=1S/C28H26O14/c29-13-3-1-11(2-4-13)19-9-16(31)22-15(30)7-14(8-20(22)41-19)40-28-26(37)25(36)24(35)21(42-28)10-39-27(38)12-5-17(32)23(34)18(33)6-12/h1-8,19,21,24-26,28-30,32-37H,9-10H2/t19?,21-,24-,25+,26-,28-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(C3C=C(O)C(O)=C(O)C=3)=O)O2)=CC2OC(C3C=CC(O)=CC=3)CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL2FAAGS0010
PubChem CID
101425731

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 492.48
Topological Polar Surface Area 237.04
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 2.68
Molar Refractivity 140.61

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Created at
-
Updated at
14th Oct 2021