Structure Database (LMSD)

Systematic Name
Pelargonidin 3-O-[6-O-(E)-feruloyl-2-O-β-D-glucopyranosyl-β-D-glucopyranoside]-5-O-(β-D-glucopyranoside)
Synonyms
LM ID
LMPK12010076
Formula
C43H49O23
Exact Mass
Calculate m/z
933.26647
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)
IBQMSPNJNBDIEA-FRWPPZSRSA-O
InChi (Click to copy)
InChI=1S/C43H48O23/c1-58-25-10-17(2-8-22(25)48)3-9-30(49)59-16-29-33(52)36(55)40(66-42-38(57)35(54)32(51)28(15-45)64-42)43(65-29)62-26-13-21-23(60-39(26)18-4-6-19(46)7-5-18)11-20(47)12-24(21)61-41-37(56)34(53)31(50)27(14-44)63-41/h2-13,27-29,31-38,40-45,50-57H,14-16H2,1H3,(H2-,46,47,48,49)/p+1/t27-,28-,29-,31-,32-,33-,34+,35+,36+,37-,38-,40-,41-,42+,43-/m1/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)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=C(OC)C(O)=CC=4)=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
FL7AAAGL0062
PubChem CID
44256681

Calculated Physicochemical Properties

Heavy Atoms 66
Rings 7
Aromatic Rings 4
Rotatable Bonds 15
Van der Waals Molecular Volume 791.51
Topological Polar Surface Area 371.41
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 23
logP 3.10
Molar Refractivity 227.53

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Created at
-
Updated at
21st Dec 2021