MiMeDB: Showing metabocard for 3-Hydroxyoctanoyl-CoA (MMDBc0057119)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-10-17 17:54:33 UTC

Update Date

2022-10-17 17:54:33 UTC

Metabolite ID

MMDBc0057119

Metabolite Identification

Common Name

3-Hydroxyoctanoyl-CoA

Description

3-hydroxyoctanoyl-CoA(4-) belongs to the class of organic compounds known as 3-hydroxyacyl coas. These are organic compounds containing a 3-hydroxyl acylated coenzyme A derivative. Based on a literature review very few articles have been published on 3-hydroxyoctanoyl-CoA(4-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652310172219542D          

 58 60  0  0  1  0            999 V2000
   21.1829    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8974    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6119    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3263    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0408    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7553    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7553    0.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4697    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1842    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1842    0.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8987    2.1698    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   27.6131    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3276    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0421    1.7573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.7566    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7566    2.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4710    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1855    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9000    1.7573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.6144    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6144    2.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3289    1.7573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   33.3289    0.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0434    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4559    1.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6309    2.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7579    2.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4723    2.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.1868    2.5823    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   36.5993    1.8678    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   35.7743    3.2967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.9013    2.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.6157    2.5823    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   37.2032    1.8678    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   38.0282    3.2967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.3302    2.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.0447    2.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7592    2.1698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   40.5128    2.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.0649    1.8922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   40.6524    1.1778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   40.9879    0.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.8454    1.3493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   39.2323    0.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.4477    1.0522    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   38.7026    1.8368    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   38.1927    0.2676    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   37.6631    1.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.8853    1.9785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.2978    2.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1048    2.5214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.1911    1.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8585    1.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6122    1.5516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.7723    0.3955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.0186    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3511    0.5449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.4374    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  2  0  0  0  0
 40 49  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 49 58  1  0  0  0  0
 52 58  1  0  0  0  0
M  CHG  4  30  -1  34  -1  46  -1  47  -1
M  END


  Mrv1652310172219542D          

 58 60  0  0  1  0            999 V2000
   21.1829    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8974    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6119    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3263    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0408    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7553    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7553    0.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4697    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1842    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1842    0.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8987    2.1698    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   27.6131    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3276    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0421    1.7573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.7566    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7566    2.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4710    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1855    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9000    1.7573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.6144    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6144    2.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3289    1.7573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   33.3289    0.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0434    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4559    1.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6309    2.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7579    2.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4723    2.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.1868    2.5823    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   36.5993    1.8678    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   35.7743    3.2967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.9013    2.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.6157    2.5823    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   37.2032    1.8678    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   38.0282    3.2967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.3302    2.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.0447    2.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7592    2.1698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   40.5128    2.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.0649    1.8922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   40.6524    1.1778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   40.9879    0.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.8454    1.3493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   39.2323    0.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.4477    1.0522    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   38.7026    1.8368    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   38.1927    0.2676    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   37.6631    1.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.8853    1.9785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.2978    2.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1048    2.5214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.1911    1.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8585    1.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6122    1.5516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.7723    0.3955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.0186    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3511    0.5449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.4374    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  2  0  0  0  0
 40 49  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 49 58  1  0  0  0  0
 52 58  1  0  0  0  0
M  CHG  4  30  -1  34  -1  46  -1  47  -1
M  END
> <DATABASE_ID>
MMDBc0057119

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t17?,18-,22-,23-,24+,28-/m1/s1

> <INCHI_KEY>
ATVGTMKWKDUCMS-UGRYODIPSA-J

> <FORMULA>
C29H46N7O18P3S

> <MOLECULAR_WEIGHT>
905.7

> <EXACT_MASS>
905.185484157

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
83.06788259933867

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-hydroxy-3-{[2-({2-[(3-hydroxyoctanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropyl ({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl phosphono}oxy)phosphonate

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
-4.189051008147961

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.900120734776186

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398224

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
395.1799999999999

> <JCHEM_REFRACTIVITY>
196.8686

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-hydroxy-3-{[2-({2-[(3-hydroxyoctanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropyl {[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl phosphono}oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-OCT-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-OCT-22         0                                  
HETATM    1  C   UNK     0      39.541   4.050   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      40.875   3.280   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      42.209   4.050   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      43.542   3.280   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      44.876   4.050   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      46.210   3.280   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      46.210   1.740   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      47.544   4.050   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      48.877   3.280   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      48.877   1.740   0.000  0.00  0.00           O+0
HETATM   11  S   UNK     0      50.211   4.050   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0      51.545   3.280   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      52.878   4.050   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      54.212   3.280   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      55.546   4.050   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      55.546   5.590   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      56.879   3.280   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      58.213   4.050   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      59.547   3.280   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      60.880   4.050   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      60.880   5.590   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      62.214   3.280   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      62.214   1.740   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      63.548   4.050   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      64.318   2.717   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      62.778   5.384   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      64.881   4.820   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      66.215   4.050   0.000  0.00  0.00           O+0
HETATM   29  P   UNK     0      67.549   4.820   0.000  0.00  0.00           P+0
HETATM   30  O   UNK     0      68.319   3.487   0.000  0.00  0.00           O-1
HETATM   31  O   UNK     0      66.779   6.154   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      68.882   5.590   0.000  0.00  0.00           O+0
HETATM   33  P   UNK     0      70.216   4.820   0.000  0.00  0.00           P+0
HETATM   34  O   UNK     0      69.446   3.487   0.000  0.00  0.00           O-1
HETATM   35  O   UNK     0      70.986   6.154   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      71.550   4.050   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      72.883   4.820   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      74.217   4.050   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      75.624   4.677   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      76.654   3.532   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      75.884   2.198   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      76.511   0.792   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      74.378   2.519   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      73.234   1.488   0.000  0.00  0.00           O+0
HETATM   45  P   UNK     0      71.769   1.964   0.000  0.00  0.00           P+0
HETATM   46  O   UNK     0      72.245   3.429   0.000  0.00  0.00           O-1
HETATM   47  O   UNK     0      71.293   0.499   0.000  0.00  0.00           O-1
HETATM   48  O   UNK     0      70.304   2.440   0.000  0.00  0.00           O+0
HETATM   49  N   UNK     0      78.186   3.693   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      78.956   5.027   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      80.462   4.707   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      80.623   3.175   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      81.869   2.270   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      83.276   2.896   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      81.708   0.738   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      80.301   0.112   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      79.055   1.017   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      79.216   2.549   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   49                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   38   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45                                                            
CONECT   49   40   50   58                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   58                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   49   52                                                  
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

Synonyms

Value	Source
3-Hydroxycapryloyl-CoA(4-)	ChEBI
3-Hydroxycapryloyl-coenzyme A(4-)	ChEBI
3-Hydroxyoctanoyl-CoA	ChEBI
3-Hydroxyoctanoyl-coenzyme A(4-)	ChEBI

Molecular Formula

C₂₉H₄₆N₇O₁₈P₃S

Average Mass

905.7

Monoisotopic Mass

905.185484157

IUPAC Name

(3R)-3-hydroxy-3-{[2-({2-[(3-hydroxyoctanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropyl ({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl phosphono}oxy)phosphonate

Traditional Name

(3R)-3-hydroxy-3-{[2-({2-[(3-hydroxyoctanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropyl {[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl phosphono}oxyphosphonate

CAS Registry Number

Not Available

SMILES

CCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=NC2=C(N)N=CN=C12

InChI Identifier

InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t17?,18-,22-,23-,24+,28-/m1/s1

InChI Key

ATVGTMKWKDUCMS-UGRYODIPSA-J

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-hydroxyacyl coas. These are organic compounds containing a 3-hydroxyl acylated coenzyme A derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

3-hydroxyacyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Pentose phosphate
Pentose-5-phosphate
Ribonucleoside 3'-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Imidazopyrimidine
Purine
Aminopyrimidine
N-substituted imidazole
Alkyl phosphate
Organic phosphoric acid derivative
N-acyl-amine
Monosaccharide
Pyrimidine
Fatty amide
Phosphoric acid ester
Imidolactam
Tetrahydrofuran
Imidazole
Heteroaromatic compound
Azole
Thiocarboxylic acid ester
Carbothioic s-ester
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Thiocarboxylic acid or derivatives
Sulfenyl compound
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Oxacycle
Alcohol
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Primary amine
Organic oxide
Amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

3-hydroxy fatty acyl-CoA(4-) (CHEBI:86040 )

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	3.64 g/L	ALOGPS
logP	0.38	ALOGPS
logP	-4.2	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	395.18 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	196.87 m³·mol⁻¹	ChemAxon
Polarizability	83.07 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0025225	Water	3-Hydroxyoctanoyl-CoA	3-oxo-4,17-pregnadiene-20-carboxyl-CoA hydratase beta subunit	Hydration/dehydration of C-O bond	RHEA	34755880
MMDBr0038911	3-Hydroxyoctanoyl-CoA	3-Hydroxyoctanoic acid	Thioesterase TesA	Hydrolysis	RHEA	34755880
MMDBr0039010	3-Hydroxyoctanoyl-CoA	3-Hydroxyoctanoic acid	Thioesterase 1/protease 1/lysophospholipase L1	Hydrolysis	RHEA	34755880
MMDBr0039060	3-Hydroxyoctanoic acid	3-Hydroxyoctanoyl-CoA	Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase (FACL) (EC 6.2.1.2) (EC 6.2.1.3) (EC 6.2.1.42) (Acyl-CoA synthetase) (FACL19) (Steroid-CoA ligase) (Steroid-coenzyme A ligase)	Hydrolysis; Ligation	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58145467

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91825738

PDB ID

Not Available

ChEBI ID

86040

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for 3-Hydroxyoctanoyl-CoA (MMDBc0057119)

MOL for #<Metabolite:0x00007f5a7c6ec958>

3D MOL for #<Metabolite:0x00007f5a7c6ec958>

3D SDF for #<Metabolite:0x00007f5a7c6ec958>

3D-SDF for #<Metabolite:0x00007f5a7c6ec958>

PDB for #<Metabolite:0x00007f5a7c6ec958>

3D PDB for #<Metabolite:0x00007f5a7c6ec958>

SMILES for #<Metabolite:0x00007f5a7c6ec958>

INCHI for #<Metabolite:0x00007f5a7c6ec958>

Structure for #<Metabolite:0x00007f5a7c6ec958>

3D Structure for #<Metabolite:0x00007f5a7c6ec958>