Structure Database (LMSD)
Common Name
Ternatin D3
Systematic Name
Delphinidin 3-(6-malonylglucoside)-3',5'-di-(6-p-coumaroylglucoside)
Synonyms
3D model of Ternatin D3
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
KKECMUABAZRPGE-NPPCMCJMSA-O
InChi (Click to copy)
InChI=1S/C54H54O29/c55-25-7-1-22(2-8-25)5-11-38(61)74-19-34-42(65)45(68)48(71)52(81-34)78-31-13-24(14-32(41(31)64)79-53-49(72)46(69)43(66)35(82-53)20-75-39(62)12-6-23-3-9-26(56)10-4-23)51-33(17-28-29(58)15-27(57)16-30(28)77-51)80-54-50(73)47(70)44(67)36(83-54)21-76-40(63)18-37(59)60/h1-17,34-36,42-50,52-54,65-73H,18-21H2,(H5-,55,56,57,58,59,60,61,62,64)/p+1/t34-,35-,36-,42-,43-,44-,45+,46+,47+,48-,49-,50-,52-,53-,54-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C5C=CC(O)=CC=5)=O)O4)C(O)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C5C=CC(O)=CC=5)=O)O4)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
Calculated Physicochemical Properties
Heavy Atoms
83
Rings
8
Aromatic Rings
5
Rotatable Bonds
22
Van der Waals Molecular Volume
992.81
Topological Polar Surface Area
472.31
Hydrogen Bond Donors
15
Hydrogen Bond Acceptors
29
logP
4.15
Molar Refractivity
281.54
Admin
Created at
-
Updated at
23rd Dec 2021