Structure Database (LMSD)

O O HO HO OH O HO OH OH O HO HO OH HO OH O HO HO OH + O O O O HO OH
Systematic Name
Cyaniden 3-rutinoside-5,3'-diglucoside
Synonyms
LM ID
LMPK12010130
Formula
C39H51O25
Exact Mass
Calculate m/z
919.27195
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
YQJZOOPKXKKTGM-HJGXDDCVSA-O
InChi (Click to copy)
InChI=1S/C39H50O25/c1-11-23(44)27(48)31(52)36(57-11)56-10-22-26(47)30(51)34(55)39(64-22)61-19-7-14-16(5-13(42)6-17(14)59-37-32(53)28(49)24(45)20(8-40)62-37)58-35(19)12-2-3-15(43)18(4-12)60-38-33(54)29(50)25(46)21(9-41)63-38/h2-7,11,20-34,36-41,44-55H,8-10H2,1H3,(H-,42,43)/p+1/t11-,20+,21+,22+,23-,24+,25+,26+,27+,28-,29-,30-,31+,32+,33+,34+,36+,37+,38+,39+/m0/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)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](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

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL7AACGL0021
PubChem CID
44256735

Calculated Physicochemical Properties

Heavy Atoms 64
Rings 7
Aromatic Rings 3
Rotatable Bonds 12
Van der Waals Molecular Volume 763.99
Topological Polar Surface Area 417.10
Hydrogen Bond Donors 16
Hydrogen Bond Acceptors 25
logP 0.76
Molar Refractivity 215.50

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Created at
-
Updated at
24th Sep 2021