Structure Database (LMSD)
Common Name
pentanoyl-CoA
Systematic Name
3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(pentanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)
Synonyms
- 5:0-CoA
- C5:0-CoA
- S-Valeryl-coenzym-A
- S-valeryl-CoA
- S-valeryl-coenzyme-A
- coenzyme A S-pentanoate
- pentanoyl-coenzyme A
- valeryl-CoA
- valeryl-coenzyme A
LM ID
LMFA07050362
Formula
Exact Mass
Calculate m/z
851.172734
Sum Composition
Status
Active
3D model of pentanoyl-CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Reactions
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Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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String Representations
InChiKey (Click to copy)
RXUATCUKICAIOA-ZMHDXICWSA-N
InChi (Click to copy)
InChI=1S/C26H44N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,36-37H,4-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1
SMILES (Click to copy)
[C@@H]1([C@H](O)[C@H](OP(=O)(O)O)[C@@H](COP(O)(=O)OP(O)(=O)OCC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC)C)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
54
Rings
3
Aromatic Rings
2
Rotatable Bonds
23
Van der Waals Molecular Volume
685.43
Topological Polar Surface Area
365.70
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
21
logP
3.11
Molar Refractivity
190.57
Admin
Created at
-
Updated at
25th Apr 2022