Structure Database (LMSD)

Common Name
Luteolin 7-sulfate-3'-rutinoside
Systematic Name
Synonyms
LM ID
LMPK12110720
Formula
C27H30O18S
Exact Mass
Calculate m/z
674.115292
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)
XEPFWJSKSWCFRK-FOBVWLSUSA-N
InChi (Click to copy)
InChI=1S/C27H30O18S/c1-9-20(31)22(33)24(35)26(41-9)40-8-18-21(32)23(34)25(36)27(44-18)43-16-4-10(2-3-12(16)28)15-7-14(30)19-13(29)5-11(6-17(19)42-15)45-46(37,38)39/h2-7,9,18,20-29,31-36H,8H2,1H3,(H,37,38,39)/t9-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
SMILES (Click to copy)
C1(OS(O)(=O)=O)=CC2OC(C3C=CC(O)=C(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)C=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FACGSS001
PubChem CID
102275255

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 536.77
Topological Polar Surface Area 296.71
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 18
logP 3.38
Molar Refractivity 154.67

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Created at
-
Updated at
25th Sep 2021