Structure Database (LMSD)

Common Name
Naringenin 7-(4,6-digalloylglucoside)
Systematic Name
5,7,4'-Trihydroxyflavanone 7-(4,6-digalloylglucoside)
Synonyms
LM ID
LMPK12140260
Formula
C35H30O18
Exact Mass
Calculate m/z
738.14322
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)
ZSOGABTVFMGBCT-LTAUXAGNSA-N
InChi (Click to copy)
InChI=1S/C35H30O18/c36-16-3-1-13(2-4-16)24-11-19(38)27-18(37)9-17(10-25(27)51-24)50-35-31(46)30(45)32(53-34(48)15-7-22(41)29(44)23(42)8-15)26(52-35)12-49-33(47)14-5-20(39)28(43)21(40)6-14/h1-10,24,26,30-32,35-37,39-46H,11-12H2/t24?,26-,30-,31-,32-,35-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](OC(=O)C3C=C(O)C(O)=C(O)C=3)[C@@H](COC(=O)C3C=C(O)C(O)=C(O)C=3)O2)C=C(O)C2C(=O)CC(C3C=CC(O)=CC=3)OC=2C=1

Other Databases

METABOLOMICS ID
FL2FAAGS0026
PubChem CID
42607923

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 4
Rotatable Bonds 10
Van der Waals Molecular Volume 614.92
Topological Polar Surface Area 303.80
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 18
logP 3.66
Molar Refractivity 175.24

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Created at
-
Updated at
25th Sep 2021