Structure Database (LMSD)
Systematic Name
Cyanidin 3-(6'',6'''-di-p-coumarylsophoroside)-5-(6-malonylglucoside)
Synonyms
3D model of
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)
PCZHGSBVVNVEOC-JPIXLSLKSA-O
InChi (Click to copy)
InChI=1S/C54H54O28/c55-26-8-1-23(2-9-26)5-13-39(62)73-20-35-42(65)46(69)49(72)53(80-35)82-51-47(70)44(67)37(21-74-40(63)14-6-24-3-10-27(56)11-4-24)81-54(51)78-34-18-29-32(76-50(34)25-7-12-30(58)31(59)15-25)16-28(57)17-33(29)77-52-48(71)45(68)43(66)36(79-52)22-75-41(64)19-38(60)61/h1-18,35-37,42-49,51-54,65-72H,19-22H2,(H5-,55,56,57,58,59,60,61,62,63)/p+1/t35-,36-,37-,42-,43-,44-,45+,46+,47+,48-,49-,51-,52-,53+,54-/m1/s1
SMILES (Click to copy)
O(C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C3C=CC(O)=CC=3)=O)O[C@H]2OC2C(C3C=C(O)C(O)=CC=3)=[O+]C3C=C(O)C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O4)C=3C=2)O1)C(/C=C/C1C=CC(O)=CC=1)=O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
82
Rings
8
Aromatic Rings
5
Rotatable Bonds
22
Van der Waals Molecular Volume
984.02
Topological Polar Surface Area
452.08
Hydrogen Bond Donors
14
Hydrogen Bond Acceptors
28
logP
4.79
Molar Refractivity
279.78
Admin
Created at
-
Updated at
9th Dec 2021