Structure Database (LMSD)

O HO OH OH O O HO HO OH O O HO O OH
Systematic Name
5,7,4'-Trihydroxyflavanone 4'-O-rutinoside
Synonyms
LM ID
LMPK12140251
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)
RJPMXEPQESULBJ-TUURGLJWSA-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)39-13-4-2-11(3-5-13)16-8-15(30)19-14(29)6-12(28)7-17(19)40-16/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)=CC2OC(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)O4)=CC=3)CC(=O)C=2C(O)=C1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL2FAAGS0017
PubChem CID
42607915

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
24th Sep 2021