Structure Database (LMSD)

Systematic Name
Peonidin 3-[6-(3-glucosylcaffeyl)glucoside]-5-glucoside
Synonyms
LM ID
LMPK12010251
Formula
C43H49O24
Exact Mass
Calculate m/z
949.261385
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)
MRYLLGRTCPVXBO-CKUBBGCWSA-O
InChi (Click to copy)
InChI=1S/C43H48O24/c1-59-24-9-17(4-6-20(24)47)40-26(12-19-22(61-40)10-18(46)11-23(19)62-41-37(56)34(53)31(50)27(13-44)65-41)64-43-39(58)36(55)33(52)29(67-43)15-60-30(49)7-3-16-2-5-21(48)25(8-16)63-42-38(57)35(54)32(51)28(14-45)66-42/h2-12,27-29,31-39,41-45,50-58H,13-15H2,1H3,(H2-,46,47,48,49)/p+1/t27-,28-,29-,31-,32-,33-,34+,35+,36+,37-,38-,39-,41-,42-,43-/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(=O)/C=C/C4C=C(O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)C(O)=CC=4)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
FL7AADGL0020
PubChem CID
101695775

Calculated Physicochemical Properties

Heavy Atoms 67
Rings 7
Aromatic Rings 4
Rotatable Bonds 15
Van der Waals Molecular Volume 800.30
Topological Polar Surface Area 391.64
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 24
logP 2.46
Molar Refractivity 229.29

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Created at
-
Updated at
13th Dec 2021