Structure Database (LMSD)

Common Name
Naringenin 7-[3-acetyl-6-p-coumaroylglucoside]
Systematic Name
5,7,4'-Trihydroxyflavanone 7-[3-acetyl-6-p-coumaroylglucoside]
Synonyms
LM ID
LMPK12140259
Formula
C32H30O13
Exact Mass
Calculate m/z
622.168645
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)
PBWUEUVZONMXCY-WQVWMJRISA-N
InChi (Click to copy)
InChI=1S/C32H30O13/c1-16(33)42-31-29(39)26(15-41-27(38)11-4-17-2-7-19(34)8-3-17)45-32(30(31)40)43-21-12-22(36)28-23(37)14-24(44-25(28)13-21)18-5-9-20(35)10-6-18/h2-13,24,26,29-32,34-36,39-40H,14-15H2,1H3/b11-4+/t24?,26-,29-,30-,31+,32-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](OC(C)=O)[C@H](O)[C@@H](COC(/C=C/C3C=CC(O)=CC=3)=O)O2)C=C(O)C2C(=O)CC(C3C=CC(O)=CC=3)OC=2C=1

Other Databases

METABOLOMICS ID
FL2FAAGS0025
PubChem CID
101999900

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 547.61
Topological Polar Surface Area 202.65
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 13
logP 4.24
Molar Refractivity 156.54

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Created at
-
Updated at
26th Oct 2021