Structure Database (LMSD)

Common Name
Hypolaetin 8-glucoside-3'-rutinoside
Systematic Name
Synonyms
  • 8-Hydroxyluteolin 8-glucoside-3'-rutinoside
LM ID
LMPK12111391
Formula
C33H40O21
Exact Mass
Calculate m/z
772.206215
Status
Curated
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)
PZCFSPYXYBHPCV-JKQDGTBUSA-N
InChi (Click to copy)
InChI=1S/C33H40O21/c1-9-20(39)23(42)26(45)31(49-9)48-8-18-22(41)25(44)27(46)32(53-18)51-16-4-10(2-3-11(16)35)15-6-13(37)19-12(36)5-14(38)29(30(19)50-15)54-33-28(47)24(43)21(40)17(7-34)52-33/h2-6,9,17-18,20-28,31-36,38-47H,7-8H2,1H3/t9-,17+,18+,20-,21+,22+,23+,24-,25-,26+,27+,28+,31+,32+,33-/m0/s1
SMILES (Click to copy)
C1C=C(O)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)=CC=1C1=CC(=O)C2C(O)=CC(O)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=2O1

Other Databases

METABOLOMICS ID
FL3FFCGS0023
PubChem CID
44258609

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 6
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 636.07
Topological Polar Surface Area 354.79
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 21
logP 1.55
Molar Refractivity 181.69

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Created at
-
Updated at
25th Sep 2021