Structure Database (LMSD)

HO HO O HO OH HO HO O HO O O O OH O OH
Common Name
Naringenin 5,7-di-O-glucoside
Systematic Name
5,7,4'-Trihydroxyflavanone 5,7-di-O-glucoside
Synonyms
  • Heteroside E1
LM ID
LMPK12140248
Formula
C27H32O15
Exact Mass
Calculate m/z
596.174125
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)
XPAKXVKIHCXRPG-YUAAUMKASA-N
InChi (Click to copy)
InChI=1S/C27H32O15/c28-8-17-20(32)22(34)24(36)26(41-17)38-12-5-15-19(13(31)7-14(39-15)10-1-3-11(30)4-2-10)16(6-12)40-27-25(37)23(35)21(33)18(9-29)42-27/h1-6,14,17-18,20-30,32-37H,7-9H2/t14?,17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=CC(O)=CC=3)CC(=O)C=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Crataegus phaenopyrum (#416292)
Magnoliopsida (#3398)
[Flavonoid heterosides in Crataegus phenophyrum].,
Planta Med, 1971
Pubmed ID: 5103297

Other Databases

METABOLOMICS ID
FL2FAAGS0014
PubChem CID
91324390

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 505.43
Topological Polar Surface Area 251.50
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 0.89
Molar Refractivity 141.76

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Created at
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Updated at
4th Jun 2024