Structure Database (LMSD)

Common Name
Luteolin 5-O-rutinoside
Systematic Name
5,7,3',4'-Tetrahydroxyflavone 5-O-rutinoside
Synonyms
  • 5-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one
LM ID
LMPK12110707
Formula
C27H30O15
Exact Mass
Calculate m/z
594.158475
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)
VMSNOYODYWRTOP-FOBVWLSUSA-N
InChi (Click to copy)
InChI=1S/C27H30O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)41-17-6-11(28)5-16-19(17)14(31)7-15(40-16)10-2-3-12(29)13(30)4-10/h2-7,9,18,20-30,32-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
SMILES (Click to copy)
C1(O)C=C2OC(C3C=CC(O)=C(O)C=3)=CC(=O)C2=C(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)C=1

Other Databases

METABOLOMICS ID
FL3FACGS0072
PubChem CID
6918756

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 491.89
Topological Polar Surface Area 253.34
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 2.66
Molar Refractivity 144.25

Admin

Created at
-
Updated at
24th Sep 2021