Structure Database (LMSD)

Systematic Name
Malvidin 3-(6''-p-coumarylglucoside)-5-dimalonylglucoside
Synonyms
LM ID
LMPK12010392
Formula
C44H45O25
Exact Mass
Calculate m/z
973.225
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)
WLRHEJRFVKWTOH-OUOHEMENSA-O
InChi (Click to copy)
InChI=1S/C44H44O25/c1-60-25-9-19(10-26(61-2)35(25)54)41-27(66-43-39(58)37(56)36(55)28(67-43)16-62-32(51)8-5-18-3-6-20(45)7-4-18)13-22-23(64-41)11-21(46)12-24(22)65-44-40(59)38(57)42(69-34(53)15-31(49)50)29(68-44)17-63-33(52)14-30(47)48/h3-13,28-29,36-40,42-44,55-59H,14-17H2,1-2H3,(H4-,45,46,47,48,49,50,51,54)/p+1/t28-,29-,36-,37+,38-,39-,40-,42-,43-,44-/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](O)[C@@H](O)[C@H](OC(CC(=O)O)=O)[C@@H](COC(=O)CC(=O)O)O2)=C1

Other Databases

METABOLOMICS ID
FL7AAIGL0021
PubChem CID
101633887

Calculated Physicochemical Properties

Heavy Atoms 69
Rings 6
Aromatic Rings 4
Rotatable Bonds 21
Van der Waals Molecular Volume 828.19
Topological Polar Surface Area 386.16
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 25
logP 3.62
Molar Refractivity 230.65

Admin

Created at
-
Updated at
13th Dec 2021