Structure Database (LMSD)
Common Name
acetyl-2'-(5''-phosphoribosyl)-3'-dephospho-CoA
Systematic Name
2'-(5-phospho-D-ribofuranosyl)adenosine 5'-(3-{(3R)-4-[(3-{[2-(acetylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)
Synonyms
- acetyl-2'-(5''-phosphoribosyl)-3'-dephospho-coenzyme A
LM ID
LMFA07050280
Formula
Exact Mass
Calculate m/z
941.168044
Sum Composition
Status
Active
3D model of acetyl-2'-(5''-phosphoribosyl)-3'-dephospho-CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
String Representations
InChiKey (Click to copy)
WOVNUYQNJCXFOM-FHTDTEFWSA-N
InChi (Click to copy)
InChI=1S/C28H46N7O21P3S/c1-13(36)60-7-6-30-16(37)4-5-31-25(42)22(41)28(2,3)10-52-59(48,49)56-58(46,47)51-9-15-19(39)21(26(53-15)35-12-34-17-23(29)32-11-33-24(17)35)55-27-20(40)18(38)14(54-27)8-50-57(43,44)45/h11-12,14-15,18-22,26-27,38-41H,4-10H2,1-3H3,(H,30,37)(H,31,42)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t14-,15-,18-,19-,20-,21-,22+,26-,27+/m1/s1
SMILES (Click to copy)
O1[C@H](COP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OCC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C)C)O[C@H]1N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
60
Rings
4
Aromatic Rings
2
Rotatable Bonds
23
Van der Waals Molecular Volume
742.83
Topological Polar Surface Area
426.69
Hydrogen Bond Donors
11
Hydrogen Bond Acceptors
25
logP
1.83
Molar Refractivity
205.89
Admin
Created at
-
Updated at
-