Structure Database (LMSD)

O O OH HO O OH OH OH O O OH HO O HO
Common Name
Naringenin 5-O-neohesperidoside
Systematic Name
5,7,4'-Trihydroxyflavanone 5-O-neohesperidoside
Synonyms
LM ID
LMPK12140240
Formula
C27H32O14
Exact Mass
Calculate m/z
580.17921
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)
MWQGOZLFAPRRTD-MLFPWFKZSA-N
InChi (Click to copy)
InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)39-17-7-13(30)6-16-19(17)14(31)8-15(38-16)11-2-4-12(29)5-3-11/h2-7,10,15,18,20-30,32-36H,8-9H2,1H3/t10-,15?,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
SMILES (Click to copy)
O([C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC1=CC(=CC2=C1C(CC(O2)C1=CC=C(C=C1)O)=O)O)[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Haldina cordifolia (#43493)
Magnoliopsida (#3398)
A New Flavanone from Adina cordifolia.,
Planta Med, 1983
Pubmed ID: 17404945

Other Databases

METABOLOMICS ID
FL2FAAGS0006
PubChem CID
101423759

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
31st May 2024