Structure Database (LMSD)

Systematic Name
Cyanidin 3-(2,3-di-galloylglucoside)
Synonyms
LM ID
LMPK12010214
Formula
C35H29O19
Exact Mass
Calculate m/z
753.13031
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)
AQZBYUZKEFENRX-PGCPAECGSA-O
InChi (Click to copy)
InChI=1S/C35H28O19/c36-11-26-29(47)31(53-33(48)13-4-20(41)27(45)21(42)5-13)32(54-34(49)14-6-22(43)28(46)23(44)7-14)35(52-26)51-25-10-16-18(39)8-15(37)9-24(16)50-30(25)12-1-2-17(38)19(40)3-12/h1-10,26,29,31-32,35-36,47H,11H2,(H9-,37,38,39,40,41,42,43,44,45,46,48,49)/p+1/t26-,29-,31+,32-,35-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=CC(O)=C(O)C=3)C(O[C@H]3[C@H](OC(=O)C4C=C(O)C(O)=C(O)C=4)[C@@H](OC(=O)C4C=C(O)C(O)=C(O)C=4)[C@H](O)[C@@H](CO)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AACGL0105
PubChem CID
44256819

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 6
Aromatic Rings 5
Rotatable Bonds 10
Van der Waals Molecular Volume 611.49
Topological Polar Surface Area 327.19
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 19
logP 4.06
Molar Refractivity 179.43

Admin

Created at
-
Updated at
20th Dec 2021