Structure Database (LMSD)
Systematic Name
Cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) 6''-O-(p-coumaroyl) glucoside] 5-O-glucoside
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)
ABJDYMVXHLYTHZ-JKXZSVHKSA-O
InChi (Click to copy)
InChI=1S/C52H54O26/c1-68-33-13-23(14-34(69-2)41(33)62)6-12-39(60)77-48-40(61)30(58)20-71-51(48)78-49-45(66)43(64)37(21-70-38(59)11-5-22-3-8-25(54)9-4-22)76-52(49)74-35-18-27-31(72-47(35)24-7-10-28(56)29(57)15-24)16-26(55)17-32(27)73-50-46(67)44(65)42(63)36(19-53)75-50/h3-18,30,36-37,40,42-46,48-53,58,61,63-67H,19-21H2,1-2H3,(H4-,54,55,56,57,59,60,62)/p+1/t30-,36-,37-,40+,42-,43-,44+,45+,46-,48-,49-,50-,51+,52-/m1/s1
SMILES (Click to copy)
O(C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O[C@H]2[C@H](OC(/C=C/C3C=C(OC)C(O)=C(OC)C=3)=O)[C@@H](O)[C@H](O)CO2)[C@H](OC2C(C3C=C(O)C(O)=CC=3)=[O+]C3=CC(O)=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C3C=2)O1)C(/C=C/C1C=CC(O)=CC=1)=O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
78
Rings
8
Aromatic Rings
5
Rotatable Bonds
19
Van der Waals Molecular Volume
937.12
Topological Polar Surface Area
406.94
Hydrogen Bond Donors
13
Hydrogen Bond Acceptors
26
logP
5.14
Molar Refractivity
270.24
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Created at
-
Updated at
29th Sep 2021