Structure Database (LMSD)

Common Name
Farrerol 5,7-di-O-glucoside
Systematic Name
5,7-Bis (β-D-glucopyranosyloxy) -4'-hydroxyflavanone
Synonyms
LM ID
LMPK12140233
Formula
C29H36O15
Exact Mass
Calculate m/z
624.205425
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
Rhododendron occidentale (#49627)
Magnoliopsida (#3398)
THE FLAVONOIDS OF THE DECIDUOUS RHODODENDRON OF NORTH AMERICA (ERICACEAE),
Am J Bot, 1977
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
SEEIWDVLJZGKIS-RNPPGEDZSA-N
InChi (Click to copy)
InChI=1S/C29H36O15/c1-10-25(43-28-23(38)21(36)19(34)16(8-30)41-28)11(2)27(44-29-24(39)22(37)20(35)17(9-31)42-29)18-14(33)7-15(40-26(10)18)12-3-5-13(32)6-4-12/h3-6,15-17,19-24,28-32,34-39H,7-9H2,1-2H3/t15?,16-,17-,19-,20-,21+,22+,23-,24-,28+,29+/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(C)C2OC(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)=C1C

Other Databases

METABOLOMICS ID
FL2FAAGM0003
PubChem CID
102153897

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 540.03
Topological Polar Surface Area 251.50
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 1.51
Molar Refractivity 151.23

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Created at
-
Updated at
31st May 2024