Structure Database (LMSD)

Systematic Name
7,4'-Dihydroxyflavone 7-rutinoside
Synonyms
LM ID
LMPK12110026
Formula
C27H30O13
Exact Mass
Calculate m/z
562.168645
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
VKIXHBBLGJKSAO-APKVZHONSA-N
InChi (Click to copy)
InChI=1S/C27H30O13/c1-11-20(30)22(32)24(34)26(37-11)36-10-19-21(31)23(33)25(35)27(40-19)38-14-6-7-15-16(29)9-17(39-18(15)8-14)12-2-4-13(28)5-3-12/h2-9,11,19-28,30-35H,10H2,1H3/t11-,19+,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)=CC2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C=C1

Other Databases

METABOLOMICS ID
FL3F1AGS0003
PubChem CID
44257573

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 474.31
Topological Polar Surface Area 212.88
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 3.24
Molar Refractivity 140.92

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Created at
-
Updated at
24th Sep 2021