Structure Database (LMSD)

Systematic Name
Pelargonidin 3-(2G-xylosylrutinoside)
Synonyms
LM ID
LMPK12010023
Formula
C32H39O18
Exact Mass
Calculate m/z
711.213645
Status
Curated
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)
HIIZINPYIPHUJY-ZVQVQWPFSA-O
InChi (Click to copy)
InChI=1S/C32H38O18/c1-11-21(37)24(40)27(43)30(46-11)45-10-20-23(39)25(41)29(50-31-26(42)22(38)17(36)9-44-31)32(49-20)48-19-8-15-16(35)6-14(34)7-18(15)47-28(19)12-2-4-13(33)5-3-12/h2-8,11,17,20-27,29-32,36-43H,9-10H2,1H3,(H2-,33,34,35)/p+1/t11-,17+,20+,21-,22-,23+,24+,25-,26+,27+,29+,30+,31-,32+/m0/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=CC(O)=CC=3)C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)[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)=C1

Other Databases

METABOLOMICS ID
FL7AAAGL0009
PubChem CID
44256628

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 6
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 593.72
Topological Polar Surface Area 295.42
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 18
logP 2.57
Molar Refractivity 171.44

Admin

Created at
-
Updated at
25th Sep 2021