Structure Database (LMSD)
Common Name
Vincanin A
Systematic Name
Synonyms
3D model of Vincanin A
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)
FKFABTFUSKHNFQ-WXXORRDSSA-O
InChi (Click to copy)
InChI=1S/C33H40O20/c1-9-20(37)24(41)27(44)31(48-9)47-8-19-23(40)26(43)29(46)33(53-19)52-18-7-13-16(50-30(18)11-3-14(35)22(39)15(36)4-11)5-12(34)6-17(13)51-32-28(45)25(42)21(38)10(2)49-32/h3-7,9-10,19-21,23-29,31-33,37-38,40-46H,8H2,1-2H3,(H3-,34,35,36,39)/p+1/t9-,10-,19+,20-,21-,23+,24+,25+,26-,27+,28+,29+,31+,32-,33+/m0/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(O)C(O)=C(O)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](O)[C@H](C)O4)O3)=CC=2C(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
53
Rings
6
Aromatic Rings
3
Rotatable Bonds
8
Van der Waals Molecular Volume
628.60
Topological Polar Surface Area
335.88
Hydrogen Bond Donors
13
Hydrogen Bond Acceptors
20
logP
2.02
Molar Refractivity
179.49
Admin
Created at
-
Updated at
21st Dec 2021