Structure Database (LMSD)

Common Name
6-Hydroxyluteolin 7-rutinoside
Systematic Name
Synonyms
LM ID
LMPK12111189
Formula
C27H30O16
Exact Mass
Calculate m/z
610.15339
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

Biological Context

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
CWIWYXBNBCTFOK-XVNPQHJWSA-N
InChi (Click to copy)
InChI=1S/C27H30O16/c1-8-18(31)22(35)24(37)26(40-8)39-7-16-20(33)23(36)25(38)27(43-16)42-15-6-14-17(21(34)19(15)32)12(30)5-13(41-14)9-2-3-10(28)11(29)4-9/h2-6,8,16,18,20,22-29,31-38H,7H2,1H3/t8-,16+,18-,20+,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=C(O)C(O)=CC=3)=CC(=O)C=2C(O)=C1O

Other Databases

METABOLOMICS ID
FL3FECGS0016
PubChem CID
102148673

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 500.68
Topological Polar Surface Area 273.57
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 16
logP 2.36
Molar Refractivity 145.91

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Created at
-
Updated at
13th Sep 2021