Structure Database (LMSD)

Common Name
Narirutin
Systematic Name
Synonyms
  • Isonaringin
  • Naringenin 7-O-rutinoside
LM ID
LMPK12140236
Formula
C27H32O14
Exact Mass
Calculate m/z
580.17921
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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/
Citrus x paradisi (#37656)
Magnoliopsida (#3398)
ISOLATION AND IDENTIFICATION OF SOME FLAVANONE RUTINOSIDES OF THE GRAPEFRUIT.,
Anal Biochem, 1965
Pubmed ID: 14340024

String Representations

InChiKey (Click to copy)
HXTFHSYLYXVTHC-AJHDJQPGSA-N
InChi (Click to copy)
InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)O2)C=C2O[C@]([H])(C3C=CC(O)=CC=3)CC(=O)C2=C(O)C=1

Other Databases

KEGG ID
C09793
CHEBI ID
28705
METABOLOMICS ID
FL2FAAGS0002
PubChem CID
442431

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 496.64
Topological Polar Surface Area 231.27
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 1.98
Molar Refractivity 139.76

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Created at
-
Updated at
7th Jun 2021