Structure Database (LMSD)

Common Name
Myricetin 3-rutinoside-7-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12112427
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)
PUGCFQSSZSFPTE-PXZNGTTPSA-N
InChi (Click to copy)
InChI=1S/C33H40O21/c1-8-18(37)23(42)26(45)31(49-8)48-7-16-21(40)25(44)28(47)33(53-16)54-30-22(41)17-12(34)5-11(51-32-27(46)24(43)19(38)9(2)50-32)6-15(17)52-29(30)10-3-13(35)20(39)14(36)4-10/h3-6,8-9,16,18-19,21,23-28,31-40,42-47H,7H2,1-2H3/t8-,9-,16+,18-,19-,21+,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)=CC2OC(C3C=C(O)C(O)=C(O)C=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAGGL0009
PubChem CID
102180243

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 6
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 636.07
Topological Polar Surface Area 354.79
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 21
logP 2.00
Molar Refractivity 181.46

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Created at
-
Updated at
24th Sep 2021