Structure Database (LMSD)

O O O O HO HO OH HO OH O O O HO O O + O OH O OH O O HO HO
Systematic Name
Malvidin 3,7-di-(6-malonylglucoside)
Synonyms
LM ID
LMPK12010406
Formula
C35H39O23
Exact Mass
Calculate m/z
827.18822
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)
MGXVJWFWNDVDSQ-CBPISELESA-O
InChi (Click to copy)
InChI=1S/C35H38O23/c1-50-17-3-12(4-18(51-2)26(17)43)33-19(56-35-32(49)30(47)28(45)21(58-35)11-53-25(42)9-23(39)40)7-14-15(36)5-13(6-16(14)55-33)54-34-31(48)29(46)27(44)20(57-34)10-52-24(41)8-22(37)38/h3-7,20-21,27-32,34-35,44-49H,8-11H2,1-2H3,(H3-,36,37,38,39,40,43)/p+1/t20-,21-,27-,28-,29+,30+,31-,32-,34-,35-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O2)=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(=O)CC(O)=O)O3)=CC=2C(O)=C1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL7AAIGL0035
PubChem CID
101949838

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 5
Aromatic Rings 3
Rotatable Bonds 17
Van der Waals Molecular Volume 691.37
Topological Polar Surface Area 359.86
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 23
logP 1.65
Molar Refractivity 189.63

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Created at
-
Updated at
23rd Sep 2021