Structure Database (LMSD)

Systematic Name
Pelargonidin 3-(4'''-p-coumarylrutinoside)-5-glucoside
Synonyms
LM ID
LMPK12010064
Formula
C42H47O21
Exact Mass
Calculate m/z
887.26099
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

Biological Context

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
YRIQSIPLGNEDOM-NBEDUYLFSA-O
InChi (Click to copy)
InChI=1S/C42H46O21/c1-17-38(63-29(47)11-4-18-2-7-20(44)8-3-18)34(52)37(55)40(57-17)56-16-28-31(49)33(51)36(54)42(62-28)60-26-14-23-24(58-39(26)19-5-9-21(45)10-6-19)12-22(46)13-25(23)59-41-35(53)32(50)30(48)27(15-43)61-41/h2-14,17,27-28,30-38,40-43,48-55H,15-16H2,1H3,(H2-,44,45,46,47)/p+1/t17-,27+,28+,30+,31+,32-,33-,34-,35+,36+,37+,38-,40+,41+,42+/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](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](OC(/C=C/C5C=CC(O)=CC=5)=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
FL7AAAGL0050
PubChem CID
44256669

Calculated Physicochemical Properties

Heavy Atoms 63
Rings 7
Aromatic Rings 4
Rotatable Bonds 13
Van der Waals Molecular Volume 756.63
Topological Polar Surface Area 341.95
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 21
logP 3.84
Molar Refractivity 219.07

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Created at
-
Updated at
25th Sep 2021