Structure Database (LMSD)

Common Name
Malvidin 3- (6''-p-coumarylglucoside) -5- (2'''-acetylxyloside)
Systematic Name
Synonyms
LM ID
LMPK12010386
Formula
C39H41O19
Exact Mass
Calculate m/z
813.22421
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/

String Representations

InChiKey (Click to copy)
KVEPXARQPYSKAI-JIELMUMSSA-O
InChi (Click to copy)
InChI=1S/C39H40O19/c1-17(40)54-37-31(45)23(43)15-53-39(37)56-25-13-21(42)12-24-22(25)14-28(36(55-24)19-10-26(50-2)32(46)27(11-19)51-3)57-38-35(49)34(48)33(47)29(58-38)16-52-30(44)9-6-18-4-7-20(41)8-5-18/h4-14,23,29,31,33-35,37-39,43,45,47-49H,15-16H2,1-3H3,(H2-,41,42,44,46)/p+1/t23-,29-,31+,33-,34+,35-,37-,38-,39+/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(OC)C(O)=C(OC)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=CC(O)=CC=4)=O)O3)=CC=2C(O[C@H]2[C@H](OC(=O)C)[C@@H](O)[C@H](O)CO2)=C1

Other Databases

METABOLOMICS ID
FL7AAIGL0015
PubChem CID
44256991

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 6
Aromatic Rings 4
Rotatable Bonds 14
Van der Waals Molecular Volume 696.87
Topological Polar Surface Area 285.26
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 19
logP 4.49
Molar Refractivity 201.42

Admin

Created at
-
Updated at
23rd Sep 2021