MiMeDB: Showing metabocard for Propionyl-CoA (MMDBc0029606)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:34:12 UTC

Update Date

2024-04-30 19:38:58 UTC

Metabolite ID

MMDBc0029606

Metabolite Identification

Common Name

Propionyl-CoA

Description

Propionyl-CoA is an intermediate in the metabolism of propanoate. Propionyl-CoA is a substrate for acetyl-CoA synthetase, propionyl-CoA synthetase and 2-methylcitrate synthase. It is also involved in beta-alanine metabolism, Valine, leucine abd isoleucine degradation and C5-branched dibasic acid metabolism pathways.

Structure

MOL SDF PDB SMILES InChI

  Mrv1652306222023452D          

 57 59  0  0  1  0            999 V2000
   -2.2170   16.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1817   17.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5317   17.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025   16.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988   16.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132   16.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554   16.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409   16.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5001   21.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3567   18.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6714   24.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0308   24.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2145   22.3717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7843   16.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880   16.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3365   25.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5203   22.6493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9682   22.0362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3567   16.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0902   25.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2503   24.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6422   16.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1078   23.3638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3567   17.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1764   26.2655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698   16.5967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277   16.5967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7576   24.9601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9177   23.8040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5828   25.4450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4433   24.1174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7843   15.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880   17.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3407   22.5630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711   16.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6422   15.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9746   21.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0787   20.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9136   20.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1981   20.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3731   21.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8961   19.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2461   19.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5001   21.1342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711   18.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3008   23.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1397   21.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711   20.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5267   20.6772    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.7856   20.7217    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711   19.4842    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   16.1842    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2577   21.5479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8159   21.8791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7967   22.8432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6422   17.0092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9316   23.4069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 13  9  1  1  0  0  0
 14  5  1  0  0  0  0
 15  4  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 20 16  2  0  0  0  0
 21 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23 17  1  0  0  0  0
 24  2  1  0  0  0  0
 24  3  1  0  0  0  0
 24 10  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26  7  1  4  0  0  0
 26 14  2  0  0  0  0
 27  6  1  4  0  0  0
 27 22  2  0  0  0  0
 28 11  2  0  0  0  0
 28 20  1  0  0  0  0
 29 11  1  0  0  0  0
 29 21  2  0  0  0  0
 30 12  2  0  0  0  0
 30 16  1  0  0  0  0
 31 12  1  0  0  0  0
 31 21  1  0  0  0  0
 23 31  1  1  0  0  0
 32 14  1  0  0  0  0
 33 15  2  0  0  0  0
 17 34  1  6  0  0  0
 35 19  1  0  0  0  0
 36 22  1  0  0  0  0
 44  9  1  0  0  0  0
 45 10  1  0  0  0  0
 46 13  1  0  0  0  0
 46 23  1  0  0  0  0
 18 47  1  1  0  0  0
 49 37  1  0  0  0  0
 49 38  1  0  0  0  0
 49 39  2  0  0  0  0
 49 47  1  0  0  0  0
 50 40  1  0  0  0  0
 50 41  2  0  0  0  0
 50 44  1  0  0  0  0
 50 48  1  0  0  0  0
 51 42  1  0  0  0  0
 51 43  2  0  0  0  0
 51 45  1  0  0  0  0
 51 48  1  0  0  0  0
 52  8  1  0  0  0  0
 52 15  1  0  0  0  0
 13 53  1  6  0  0  0
 17 54  1  1  0  0  0
 18 55  1  1  0  0  0
 56 19  1  0  0  0  0
 23 57  1  6  0  0  0
M  END

  Mrv1652306222023452D          

 57 59  0  0  1  0            999 V2000
   -2.2170   16.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1817   17.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5317   17.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025   16.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988   16.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132   16.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554   16.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409   16.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5001   21.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3567   18.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6714   24.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0308   24.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2145   22.3717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7843   16.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880   16.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3365   25.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5203   22.6493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9682   22.0362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3567   16.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0902   25.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2503   24.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6422   16.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1078   23.3638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3567   17.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1764   26.2655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698   16.5967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277   16.5967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7576   24.9601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9177   23.8040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5828   25.4450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4433   24.1174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7843   15.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880   17.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3407   22.5630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711   16.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6422   15.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9746   21.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0787   20.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9136   20.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1981   20.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3731   21.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8961   19.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2461   19.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5001   21.1342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711   18.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3008   23.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1397   21.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711   20.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5267   20.6772    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.7856   20.7217    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711   19.4842    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   16.1842    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2577   21.5479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8159   21.8791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7967   22.8432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6422   17.0092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9316   23.4069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 13  9  1  1  0  0  0
 14  5  1  0  0  0  0
 15  4  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 20 16  2  0  0  0  0
 21 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23 17  1  0  0  0  0
 24  2  1  0  0  0  0
 24  3  1  0  0  0  0
 24 10  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26  7  1  4  0  0  0
 26 14  2  0  0  0  0
 27  6  1  4  0  0  0
 27 22  2  0  0  0  0
 28 11  2  0  0  0  0
 28 20  1  0  0  0  0
 29 11  1  0  0  0  0
 29 21  2  0  0  0  0
 30 12  2  0  0  0  0
 30 16  1  0  0  0  0
 31 12  1  0  0  0  0
 31 21  1  0  0  0  0
 23 31  1  1  0  0  0
 32 14  1  0  0  0  0
 33 15  2  0  0  0  0
 17 34  1  6  0  0  0
 35 19  1  0  0  0  0
 36 22  1  0  0  0  0
 44  9  1  0  0  0  0
 45 10  1  0  0  0  0
 46 13  1  0  0  0  0
 46 23  1  0  0  0  0
 18 47  1  1  0  0  0
 49 37  1  0  0  0  0
 49 38  1  0  0  0  0
 49 39  2  0  0  0  0
 49 47  1  0  0  0  0
 50 40  1  0  0  0  0
 50 41  2  0  0  0  0
 50 44  1  0  0  0  0
 50 48  1  0  0  0  0
 51 42  1  0  0  0  0
 51 43  2  0  0  0  0
 51 45  1  0  0  0  0
 51 48  1  0  0  0  0
 52  8  1  0  0  0  0
 52 15  1  0  0  0  0
 13 53  1  6  0  0  0
 17 54  1  1  0  0  0
 18 55  1  1  0  0  0
 56 19  1  0  0  0  0
 23 57  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029606

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(O)(C(O)=NCCC(O)=NCCSC(=O)CC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19?,23-/m1/s1

> <INCHI_KEY>
QAQREVBBADEHPA-UXYNFSPESA-N

> <FORMULA>
C24H40N7O17P3S

> <MOLECULAR_WEIGHT>
823.597

> <EXACT_MASS>
823.141423115

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
72.51583010961124

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(propanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-5.181083266147958

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207347761846

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398228

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
176.83490000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-2,2-dimethyl-3-[(2-{[2-(propanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-20         0                                  
HETATM    1  C   UNK     0      -4.138  30.981   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.406  32.521   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.326  32.521   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.805  30.211   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.531  30.981   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.865  30.211   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.530  30.211   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.196  30.981   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.867  40.991   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.866  34.061   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.653  45.061   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.724  46.353   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.200  41.761   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.197  30.211   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.471  30.981   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.161  46.871   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.638  42.279   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.607  41.134   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.866  30.981   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.568  47.497   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.001  45.339   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.532  30.211   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.868  43.612   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.866  32.521   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      22.729  49.029   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       3.864  30.981   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       9.198  30.981   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      23.814  46.592   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      22.246  44.434   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      19.755  47.497   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      19.494  45.019   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0       5.197  28.671   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.471  32.521   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      21.169  42.118   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      13.199  30.211   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.532  28.671   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      16.753  39.742   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      18.814  37.453   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      16.639  37.567   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      15.303  37.347   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      13.763  40.014   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      14.739  36.371   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      11.659  36.371   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      15.867  39.451   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      13.199  34.831   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      17.361  43.292   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      18.927  39.628   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      13.199  37.911   0.000  0.00  0.00           O+0
HETATM   49  P   UNK     0      17.783  38.597   0.000  0.00  0.00           P+0
HETATM   50  P   UNK     0      14.533  38.681   0.000  0.00  0.00           P+0
HETATM   51  P   UNK     0      13.199  36.371   0.000  0.00  0.00           P+0
HETATM   52  S   UNK     0      -0.137  30.211   0.000  0.00  0.00           S+0
HETATM   53  H   UNK     0      17.281  40.223   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      20.190  40.841   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      18.287  42.641   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      10.532  31.751   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      20.406  43.693   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   24                                                            
CONECT    3   24                                                            
CONECT    4    1   15                                                       
CONECT    5    6   14                                                       
CONECT    6    5   27                                                       
CONECT    7    8   26                                                       
CONECT    8    7   52                                                       
CONECT    9   13   44                                                       
CONECT   10   24   45                                                       
CONECT   11   28   29                                                       
CONECT   12   30   31                                                       
CONECT   13    9   18   46   53                                             
CONECT   14    5   26   32                                                  
CONECT   15    4   33   52                                                  
CONECT   16   20   21   30                                                  
CONECT   17   18   23   34   54                                             
CONECT   18   13   17   47   55                                             
CONECT   19   22   24   35   56                                             
CONECT   20   16   25   28                                                  
CONECT   21   16   29   31                                                  
CONECT   22   19   27   36                                                  
CONECT   23   17   31   46   57                                             
CONECT   24    2    3   10   19                                             
CONECT   25   20                                                            
CONECT   26    7   14                                                       
CONECT   27    6   22                                                       
CONECT   28   11   20                                                       
CONECT   29   11   21                                                       
CONECT   30   12   16                                                       
CONECT   31   12   21   23                                                  
CONECT   32   14                                                            
CONECT   33   15                                                            
CONECT   34   17                                                            
CONECT   35   19                                                            
CONECT   36   22                                                            
CONECT   37   49                                                            
CONECT   38   49                                                            
CONECT   39   49                                                            
CONECT   40   50                                                            
CONECT   41   50                                                            
CONECT   42   51                                                            
CONECT   43   51                                                            
CONECT   44    9   50                                                       
CONECT   45   10   51                                                       
CONECT   46   13   23                                                       
CONECT   47   18   49                                                       
CONECT   48   50   51                                                       
CONECT   49   37   38   39   47                                             
CONECT   50   40   41   44   48                                             
CONECT   51   42   43   45   48                                             
CONECT   52    8   15                                                       
CONECT   53   13                                                            
CONECT   54   17                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   23                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

Synonyms

Value	Source
2-Methylacetyl-CoA	HMDB
2-Methylacetyl-coenzyme A	HMDB
alpha-Methylacetyl-CoA	HMDB
alpha-Methylacetyl-coenzyme A	HMDB
Propanoyl-CoA	HMDB
Propanoyl-coenzyme A	HMDB
Propionyl-coenzyme A	HMDB

Molecular Formula

C₂₄H₄₀N₇O₁₇P₃S

Average Mass

823.597

Monoisotopic Mass

823.141423115

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(propanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-2,2-dimethyl-3-[(2-{[2-(propanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

317-66-8

SMILES

[H]C(O)(C(O)=NCCC(O)=NCCSC(=O)CC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O

InChI Identifier

InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19?,23-/m1/s1

InChI Key

QAQREVBBADEHPA-UXYNFSPESA-N

Chemical Taxonomy

Functional Ontology

Physical Properties

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1921000110-a902ba2e846c5fa3a6f6	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0019-1911000000-73f7c171e662ee7ccd1d	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0019-1910000000-e82bdc99f5bada8c440e	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a7i-9830232560-d45384d1d1a3fe0dd614	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-4910200000-2a67602fe8e4a74a6abe	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-8900100000-d3e8a1b9393d73c218b4	2016-08-03	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum

Biological Properties

Human Proteins and Enzymes

Human Pathways

Metabolic Reactions

Health Effects and Bioactivity

Microbial Sources

Exposure Sources

Host Biospecimen and Location

External Links

References

Showing metabocard for Propionyl-CoA (MMDBc0029606)

MOL for #<Metabolite:0x00007f539c4248d8>

3D MOL for #<Metabolite:0x00007f539c4248d8>

3D SDF for #<Metabolite:0x00007f539c4248d8>

3D-SDF for #<Metabolite:0x00007f539c4248d8>

PDB for #<Metabolite:0x00007f539c4248d8>

3D PDB for #<Metabolite:0x00007f539c4248d8>

SMILES for #<Metabolite:0x00007f539c4248d8>

INCHI for #<Metabolite:0x00007f539c4248d8>

Structure for #<Metabolite:0x00007f539c4248d8>

3D Structure for #<Metabolite:0x00007f539c4248d8>