Structure Database (LMSD)

Systematic Name
Peonidin 3-caffeylrutinoside-5-glucoside
Synonyms
LM ID
LMPK12010257
Formula
C43H49O23
Exact Mass
Calculate m/z
933.26647
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/
Petunia x hybrida (#4102)
Magnoliopsida (#3398)
Petunia hybrida anthocyanins acylated with caffeic acid,
Phytochemistry, 1991

String Representations

InChiKey (Click to copy)
SCVFLLBHUQLDKD-AYEZMILVSA-O
InChi (Click to copy)
InChI=1S/C43H48O23/c1-16-39(66-30(49)8-4-17-3-6-21(46)23(48)9-17)35(54)38(57)41(60-16)59-15-29-32(51)34(53)37(56)43(65-29)63-27-13-20-24(61-40(27)18-5-7-22(47)26(10-18)58-2)11-19(45)12-25(20)62-42-36(55)33(52)31(50)28(14-44)64-42/h3-13,16,28-29,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/p+1/t16-,28+,29+,31+,32+,33-,34-,35-,36+,37+,38+,39-,41+,42+,43+/m0/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](CO[C@H]4[C@H](O)[C@H](O)[C@@H](OC(/C=C/C5C=C(O)C(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
FL7AADGL0026
PubChem CID
101243375

Calculated Physicochemical Properties

Heavy Atoms 66
Rings 7
Aromatic Rings 4
Rotatable Bonds 14
Van der Waals Molecular Volume 791.51
Topological Polar Surface Area 371.41
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 23
logP 3.55
Molar Refractivity 227.29

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Created at
-
Updated at
25th Sep 2021