Structure Database (LMSD)
Common Name
Dodecaprenyl phosphate-galacturonic acid
Systematic Name
Synonyms
3D model of Dodecaprenyl phosphate-galacturonic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
KNRKMSRCMYRVRK-MXOBNJFFSA-N
InChi (Click to copy)
InChI=1S/C66H107O10P/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-74-77(72,73)76-66-63(69)61(67)62(68)64(75-66)65(70)71/h25,27,29,31,33,35,37,39,41,43,45,47,61-64,66-69H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H,70,71)(H,72,73)/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,62+,63+,64-,66-/m0/s1
SMILES (Click to copy)
C(C/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/CC/C=C(\C)/CC/C=C(\C)/C)\C)/C(/C)=C\CC/C(/C)=C\COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](C(=O)O)O1
References
Calculated Physicochemical Properties
Heavy Atoms
77
Rings
1
Aromatic Rings
0
Rotatable Bonds
39
Van der Waals Molecular Volume
1211.41
Topological Polar Surface Area
165.05
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
10
logP
19.86
Molar Refractivity
326.42
Admin
Created at
-
Updated at
13th Sep 2021