Structure Database (LMSD)

O O O HO HO HO HO O O O OH OH
Common Name
Naringenin 7-(2-p-Coumaroylglucoside)
Systematic Name
5,7,4'-Trihydroxyflavanone 7-(2-p-Coumaroylglucoside)
Synonyms
LM ID
LMPK12140258
Formula
C30H28O12
Exact Mass
Calculate m/z
580.15808
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
GWQICLAGXZQERP-PTROEBSBSA-N
InChi (Click to copy)
InChI=1S/C30H28O12/c31-14-24-27(37)28(38)29(42-25(36)10-3-15-1-6-17(32)7-2-15)30(41-24)39-19-11-20(34)26-21(35)13-22(40-23(26)12-19)16-4-8-18(33)9-5-16/h1-12,22,24,27-34,37-38H,13-14H2/b10-3+/t22?,24-,27-,28+,29-,30-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](OC(/C=C/C3C=CC(O)=CC=3)=O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C(O)C2C(=O)CC(C3C=CC(O)=CC=3)OC=2C=1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL2FAAGS0024
PubChem CID
42607921

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 506.86
Topological Polar Surface Area 196.58
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 3.67
Molar Refractivity 146.99

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Created at
-
Updated at
26th Oct 2021