Structure Database (LMSD)

Systematic Name
Peonidin 3-rutinoside-5-glucoside
Synonyms
LM ID
LMPK12010241
Formula
C34H43O20
Exact Mass
Calculate m/z
771.234775
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Anthocyanidins [PK1201]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
ABORBIAHEXNJQM-UUVHQNCVSA-O
InChi (Click to copy)
InChI=1S/C34H42O20/c1-11-22(38)25(41)28(44)32(49-11)48-10-21-24(40)27(43)30(46)34(54-21)52-19-8-14-16(50-31(19)12-3-4-15(37)18(5-12)47-2)6-13(36)7-17(14)51-33-29(45)26(42)23(39)20(9-35)53-33/h3-8,11,20-30,32-35,38-46H,9-10H2,1-2H3,(H-,36,37)/p+1/t11-,20+,21+,22-,23+,24+,25+,26-,27-,28+,29+,30+,32+,33+,34+/m0/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(OC)C(O)=CC=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)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1

Other Databases

METABOLOMICS ID
FL7AADGL0010
PubChem CID
102316688

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 6
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 645.90
Topological Polar Surface Area 324.88
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 20
logP 1.88
Molar Refractivity 184.61

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Created at
-
Updated at
24th Sep 2021