Structure Database (LMSD)
Systematic Name
Malvidin 3-O-(6-O-(4-O-malonyl-α-rhamnopyranosyl)-β-glucopyranoside)-5-O-(6-O-malonyl-β-glucopyranoside)
Synonyms
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
String Representations
InChiKey (Click to copy)
DKMCQLLKQIUMOU-UUVRUKEOSA-O
InChi (Click to copy)
InChI=1S/C41H48O27/c1-13-37(68-27(48)10-25(45)46)33(54)36(57)39(62-13)61-12-23-30(51)32(53)35(56)41(67-23)65-21-8-16-17(63-38(21)14-4-19(58-2)28(49)20(5-14)59-3)6-15(42)7-18(16)64-40-34(55)31(52)29(50)22(66-40)11-60-26(47)9-24(43)44/h4-8,13,22-23,29-37,39-41,50-57H,9-12H2,1-3H3,(H3-,42,43,44,45,46,49)/p+1/t13-,22+,23+,29+,30+,31-,32-,33-,34+,35+,36+,37-,39+,40+,41+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(CC(=O)O)=O)O2)=CC(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](CO[C@H]4[C@H](O)[C@H](O)[C@@H](OC(CC(=O)O)=O)[C@H](C)O4)O3)=CC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
68
Rings
6
Aromatic Rings
3
Rotatable Bonds
19
Van der Waals Molecular Volume
817.97
Topological Polar Surface Area
420.85
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
27
logP
1.94
Molar Refractivity
223.41
Admin
Created at
-
Updated at
20th Dec 2021