Structure Database (LMSD)

Systematic Name
Peonidin 3-(6'-malonylglucoside)-5-glucoside
Synonyms
LM ID
LMPK12010249
Formula
C31H35O19
Exact Mass
Calculate m/z
711.17726
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)
AEMHVTCADJQUIP-UPJXQTEWSA-O
InChi (Click to copy)
InChI=1S/C31H34O19/c1-44-17-4-11(2-3-14(17)34)29-18(48-31-28(43)26(41)24(39)20(50-31)10-45-22(37)8-21(35)36)7-13-15(46-29)5-12(33)6-16(13)47-30-27(42)25(40)23(38)19(9-32)49-30/h2-7,19-20,23-28,30-32,38-43H,8-10H2,1H3,(H2-,33,34,35,36)/p+1/t19-,20-,23-,24-,25+,26+,27-,28-,30-,31-/m1/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](COC(CC(=O)O)=O)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
FL7AADGL0018
PubChem CID
101268578

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 5
Aromatic Rings 3
Rotatable Bonds 12
Van der Waals Molecular Volume 592.29
Topological Polar Surface Area 307.26
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 19
logP 1.62
Molar Refractivity 166.96

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Created at
-
Updated at
13th Dec 2021