Structure Database (LMSD)

Common Name
Limocitrin 3-rutinoside-7-glucoside
Systematic Name
Synonyms
  • Gossypetin 8,3'-dimethyl ether 3-rutinoside-7-glucoside
LM ID
LMPK12113219
Formula
C35H44O22
Exact Mass
Calculate m/z
816.23243
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)
ZYMWMZFDSLSZLA-MNLXZGEJSA-N
InChi (Click to copy)
InChI=1S/C35H44O22/c1-10-19(39)23(43)26(46)33(52-10)51-9-17-21(41)25(45)28(48)35(55-17)57-32-22(42)18-13(38)7-15(53-34-27(47)24(44)20(40)16(8-36)54-34)30(50-3)31(18)56-29(32)11-4-5-12(37)14(6-11)49-2/h4-7,10,16-17,19-21,23-28,33-41,43-48H,8-9H2,1-3H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,33+,34+,35-/m0/s1
SMILES (Click to copy)
C1C=C(O)C(OC)=CC=1C1=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(=O)C2C(O)=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=C(OC)C=2O1

Other Databases

METABOLOMICS ID
FL5FFCGS0026
PubChem CID
102370511

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 6
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 679.46
Topological Polar Surface Area 353.02
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 22
logP 1.86
Molar Refractivity 193.13

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Created at
-
Updated at
24th Sep 2021