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Showing metabocard for Glutaryl-CoA (HMDB0001339)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (5) Show 5 proteinsXML
enzymes (5) Show 5 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2021-09-14 14:59:12 UTC
HMDB IDHMDB0001339
Secondary Accession Numbers
  • HMDB01339
Metabolite Identification
Common NameGlutaryl-CoA
Descriptionglutaryl-CoA belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain. Thus, glutaryl-CoA is considered to be a fatty ester lipid molecule. glutaryl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Data?1600457463
MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001339 (Glutaryl-CoA)


  Mrv1652309182021082D          

 56 58  0  0  1  0            999 V2000
   27.3296   -1.0064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.6622   -0.5215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0747   -1.7910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.9947   -1.0064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.2497   -1.7910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.5596   -2.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5839   -5.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3267   -5.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8694   -5.4599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1550   -5.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4405   -5.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8978   -3.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1550   -4.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8978   -2.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4689   -2.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1833   -2.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6123   -1.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4853   -0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8978   -1.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3103   -0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1833   -1.7473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4688   -1.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3267   -1.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9767   -1.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6267   -1.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1517   -0.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1517   -2.1598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8017   -0.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8017   -2.1598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1517   -1.3348    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.8017   -1.3348    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.2101   -0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7647   -2.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9396   -3.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5897   -3.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7647   -3.2835    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.7647   -4.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1142   -0.7514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7274   -1.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4498    0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4418   -0.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7274   -2.1285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2703   -0.0840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1563   -1.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4419   -2.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1563   -2.1284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.8707   -0.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0412   -5.0474    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.4701   -5.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1846   -5.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8990   -5.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7557   -5.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7557   -6.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6134   -6.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6134   -5.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3280   -5.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 52  1  0  0  0  0
 52 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 55  1  0  0  0  0
 52 53  2  0  0  0  0
 55 54  2  0  0  0  0
 55 56  1  0  0  0  0
M  END
Download

3D MOL for HMDB0001339 (Glutaryl-CoA)

Download
3D SDF for HMDB0001339 (Glutaryl-CoA)

  Mrv1652309182021082D          

 56 58  0  0  1  0            999 V2000
   27.3296   -1.0064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.6622   -0.5215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0747   -1.7910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.9947   -1.0064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.2497   -1.7910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.5596   -2.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5839   -5.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3267   -5.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8694   -5.4599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1550   -5.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4405   -5.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8978   -3.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1550   -4.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8978   -2.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4689   -2.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1833   -2.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6123   -1.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4853   -0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8978   -1.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3103   -0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1833   -1.7473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4688   -1.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3267   -1.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9767   -1.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6267   -1.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1517   -0.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1517   -2.1598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8017   -0.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8017   -2.1598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1517   -1.3348    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.8017   -1.3348    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.2101   -0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7647   -2.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9396   -3.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5897   -3.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7647   -3.2835    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.7647   -4.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1142   -0.7514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7274   -1.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4498    0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4418   -0.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7274   -2.1285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2703   -0.0840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1563   -1.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4419   -2.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1563   -2.1284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.8707   -0.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0412   -5.0474    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.4701   -5.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1846   -5.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8990   -5.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7557   -5.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7557   -6.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6134   -6.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6134   -5.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3280   -5.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 52  1  0  0  0  0
 52 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 55  1  0  0  0  0
 52 53  2  0  0  0  0
 55 54  2  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001339

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H42N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h12-14,19-21,25,38-39H,3-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,19-,20-,21+,25-/m1/s1

> <INCHI_KEY>
SYKWLIJQEHRDNH-CKRMAKSASA-N

> <FORMULA>
C26H42N7O19P3S

> <MOLECULAR_WEIGHT>
881.633

> <EXACT_MASS>
881.146902423

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
79.55348396260175

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-5-oxopentanoic acid

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-5.612319884004058

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.898243638260373

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8208079540070483

> <JCHEM_PKA_STRONGEST_BASIC>
3.83973604198201

> <JCHEM_POLAR_SURFACE_AREA>
400.9299999999999

> <JCHEM_REFRACTIVITY>
187.70230000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glutaryl-coa

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for HMDB0001339 (Glutaryl-CoA)
https://cactus.nci.nih.gov/chemical/structure/CC(C)(COP(O)(=O)OP(O)(=O)OC%5BC...
 OpenBabel09142113213D
Jmol version 14.31.45  2021-07-21 05:08 EXTRACT: ({0:97})
 98100  0  0  0  0  0  0  0  0999 V2000
   -1.6214   -3.4239   -2.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815   -4.7771   -2.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1580   -5.1420   -2.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073   -4.6930   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8462   -0.8887    2.8972 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392   -3.0089    2.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4034   -0.9709    0.7805 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6686   -0.5193    1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4002    0.2406    0.1593 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.1554   -5.8494   -2.3307 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.9946   -2.5528   -0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1831   -3.2519    0.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7712   -1.4723   -0.4059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8431   -1.1422    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5667    0.1204    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8909    0.5282    1.2290 S   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5181    1.9366    0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0275    2.3477   -0.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6794    2.6658    1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0408    3.8799    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2198    4.6202    0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5757    5.8160    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5873    6.6190    0.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9505    6.0520   -0.9654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936   -3.5139   -3.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4332   -3.1103   -1.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222   -2.6834   -2.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9446   -4.4106   -2.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071   -6.1328   -2.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946   -5.1426   -4.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5903   -4.4330   -0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3227   -5.6570   -0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6170   -1.9011    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3932   -0.0824    2.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5146    0.1417    2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2665   -1.3769    1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1236    3.5783   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8516   -2.7679    0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7329   -1.8317   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    3.4909    1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5481    6.6022   -2.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4514    9.2327   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648    8.2108    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857   -7.2139   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9459   -3.9259   -2.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8763   -4.9824   -0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7426   -3.9815    0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1842   -2.0649   -1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3179   -3.0658   -2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6205   -0.9132   -1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5509   -1.9697    0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4172   -0.9688    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8588    0.9478    0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9926   -0.0531   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5375    1.9965    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4038    2.9974    2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1826    4.5491    0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3164    3.5482   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.7783    7.3735   -0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  6  0  0  0
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 18 30  1  0  0  0  0
 20 21  1  1  0  0  0
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 59 60  1  0  0  0  0
 59 61  2  0  0  0  0
 60 98  1  0  0  0  0
M  END
$$$$

Download
PDB for HMDB0001339 (Glutaryl-CoA)
HEADER    PROTEIN                                 18-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-SEP-20         0                                  
HETATM    1  C   UNK     0      51.015  -1.879   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      49.769  -0.973   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      50.539  -3.343   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      48.523  -1.879   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      48.999  -3.343   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      51.445  -4.589   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      38.423  -9.422   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      39.810 -10.192   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      37.090 -10.192   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      35.756  -9.422   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      34.422 -10.192   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      37.143  -7.112   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.756  -7.882   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      37.143  -5.572   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      34.475  -5.572   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      35.809  -4.801   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.476  -3.262   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.373  -1.158   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.143  -2.492   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      37.913  -1.158   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      35.809  -3.262   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      34.475  -2.492   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      39.810  -2.492   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      42.890  -2.492   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      45.970  -2.492   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      41.350  -0.952   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      41.350  -4.032   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      44.430  -0.952   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      44.430  -4.032   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      41.350  -2.492   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      44.430  -2.492   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0      47.059  -1.403   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      48.094  -4.589   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      46.554  -6.129   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      49.634  -6.129   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      48.094  -6.129   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      48.094  -7.669   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      52.480  -1.403   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      53.624  -2.433   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      53.106   0.004   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      54.958  -1.663   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      53.624  -3.973   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      54.638  -0.157   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      56.292  -2.433   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      54.958  -4.743   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      56.292  -3.973   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      57.625  -1.663   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0      41.144  -9.422   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0      43.811  -9.422   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      45.145 -10.192   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      46.478  -9.422   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      42.477 -10.192   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      42.477 -11.732   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      47.812 -11.732   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      47.812 -10.192   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      49.146  -9.422   0.000  0.00  0.00           O+0
CONECT    1   38    2    3                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2   32    5                                                  
CONECT    5    3    4   33                                                  
CONECT    6    3                                                            
CONECT    7    9    8                                                       
CONECT    8    7   48                                                       
CONECT    9    7   10                                                       
CONECT   10    9   13   11                                                  
CONECT   11   10                                                            
CONECT   12   14   13                                                       
CONECT   13   10   12                                                       
CONECT   14   12   16                                                       
CONECT   15   16                                                            
CONECT   16   14   15   21                                                  
CONECT   17   19   23                                                       
CONECT   18   19                                                            
CONECT   19   17   18   21   20                                             
CONECT   20   19                                                            
CONECT   21   16   19   22                                                  
CONECT   22   21                                                            
CONECT   23   17   30                                                       
CONECT   24   30   31                                                       
CONECT   25   31   32                                                       
CONECT   26   30                                                            
CONECT   27   30                                                            
CONECT   28   31                                                            
CONECT   29   31                                                            
CONECT   30   23   24   26   27                                             
CONECT   31   24   25   28   29                                             
CONECT   32    4   25                                                       
CONECT   33    5   36                                                       
CONECT   34   36                                                            
CONECT   35   36                                                            
CONECT   36   33   34   35   37                                             
CONECT   37   36                                                            
CONECT   38    1   39   40                                                  
CONECT   39   38   41   42                                                  
CONECT   40   38   43                                                       
CONECT   41   39   44   43                                                  
CONECT   42   39   45                                                       
CONECT   43   40   41                                                       
CONECT   44   41   46   47                                                  
CONECT   45   42   46                                                       
CONECT   46   44   45                                                       
CONECT   47   44                                                            
CONECT   48    8   52                                                       
CONECT   49   52   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   55                                                       
CONECT   52   48   49   53                                                  
CONECT   53   52                                                            
CONECT   54   55                                                            
CONECT   55   51   54   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  116    0
END

Download
3D PDB for HMDB0001339 (Glutaryl-CoA)
COMPND    https://cactus.nci.nih.gov/chemical/structure/CC(C)(COP(O)(=O)OP(O)(=O)OC%5BC... 
AUTHOR    GENERATED BY OPEN BABEL 3.1.0
HETATM    1  C   UNL     1      -1.621  -3.424  -2.603  1.00  0.00           C  
HETATM    2  C   UNL     1      -1.081  -4.777  -2.136  1.00  0.00           C  
HETATM    3  C   UNL     1       0.158  -5.142  -2.955  1.00  0.00           C  
HETATM    4  C   UNL     1      -0.707  -4.693  -0.655  1.00  0.00           C  
HETATM    5  O   UNL     1       0.296  -3.692  -0.473  1.00  0.00           O  
HETATM    6  P   UNL     1       0.926  -3.333   0.964  1.00  0.00           P  
HETATM    7  O   UNL     1      -0.217  -2.711   1.912  1.00  0.00           O  
HETATM    8  O   UNL     1       1.468  -4.562   1.586  1.00  0.00           O  
HETATM    9  O   UNL     1       2.112  -2.259   0.777  1.00  0.00           O  
HETATM   10  P   UNL     1       3.365  -1.808   1.682  1.00  0.00           P  
HETATM   11  O   UNL     1       2.846  -0.889   2.897  1.00  0.00           O  
HETATM   12  O   UNL     1       4.039  -3.009   2.224  1.00  0.00           O  
HETATM   13  O   UNL     1       4.403  -0.971   0.780  1.00  0.00           O  
HETATM   14  C   UNL     1       5.669  -0.519   1.268  1.00  0.00           C  
HETATM   15  C   UNL     1       6.400   0.241   0.159  1.00  0.00           C  
HETATM   16  H   UNL     1       6.468  -0.381  -0.733  1.00  0.00           H  
HETATM   17  O   UNL     1       5.698   1.457  -0.145  1.00  0.00           O  
HETATM   18  C   UNL     1       6.694   2.442  -0.495  1.00  0.00           C  
HETATM   19  H   UNL     1       7.042   2.289  -1.517  1.00  0.00           H  
HETATM   20  C   UNL     1       7.837   2.177   0.517  1.00  0.00           C  
HETATM   21  H   UNL     1       7.623   2.645   1.477  1.00  0.00           H  
HETATM   22  O   UNL     1       9.090   2.628   0.000  1.00  0.00           O  
HETATM   23  C   UNL     1       7.813   0.630   0.636  1.00  0.00           C  
HETATM   24  H   UNL     1       7.964   0.325   1.671  1.00  0.00           H  
HETATM   25  O   UNL     1       8.810   0.048  -0.206  1.00  0.00           O  
HETATM   26  P   UNL     1       9.988  -0.897   0.353  1.00  0.00           P  
HETATM   27  O   UNL     1       9.351  -2.249   0.951  1.00  0.00           O  
HETATM   28  O   UNL     1      10.997  -1.263  -0.847  1.00  0.00           O  
HETATM   29  O   UNL     1      10.727  -0.185   1.419  1.00  0.00           O  
HETATM   30  N   UNL     1       6.159   3.797  -0.332  1.00  0.00           N  
HETATM   31  C   UNL     1       5.126   4.164   0.478  1.00  0.00           C  
HETATM   32  N   UNL     1       4.917   5.444   0.379  1.00  0.00           N  
HETATM   33  C   UNL     1       5.800   5.979  -0.498  1.00  0.00           C  
HETATM   34  C   UNL     1       6.611   4.929  -0.961  1.00  0.00           C  
HETATM   35  N   UNL     1       7.570   5.194  -1.842  1.00  0.00           N  
HETATM   36  C   UNL     1       7.760   6.421  -2.278  1.00  0.00           C  
HETATM   37  N   UNL     1       7.023   7.440  -1.873  1.00  0.00           N  
HETATM   38  C   UNL     1       6.044   7.272  -0.991  1.00  0.00           C  
HETATM   39  N   UNL     1       5.277   8.346  -0.572  1.00  0.00           N  
HETATM   40  C   UNL     1      -2.155  -5.849  -2.331  1.00  0.00           C  
HETATM   41  H   UNL     1      -2.495  -5.840  -3.366  1.00  0.00           H  
HETATM   42  O   UNL     1      -1.609  -7.133  -2.021  1.00  0.00           O  
HETATM   43  C   UNL     1      -3.320  -5.566  -1.417  1.00  0.00           C  
HETATM   44  O   UNL     1      -3.558  -6.310  -0.490  1.00  0.00           O  
HETATM   45  N   UNL     1      -4.097  -4.485  -1.631  1.00  0.00           N  
HETATM   46  C   UNL     1      -5.168  -4.155  -0.689  1.00  0.00           C  
HETATM   47  C   UNL     1      -5.892  -2.892  -1.161  1.00  0.00           C  
HETATM   48  C   UNL     1      -6.995  -2.553  -0.192  1.00  0.00           C  
HETATM   49  O   UNL     1      -7.183  -3.252   0.781  1.00  0.00           O  
HETATM   50  N   UNL     1      -7.771  -1.472  -0.406  1.00  0.00           N  
HETATM   51  C   UNL     1      -8.843  -1.142   0.537  1.00  0.00           C  
HETATM   52  C   UNL     1      -9.567   0.120   0.065  1.00  0.00           C  
HETATM   53  S   UNL     1     -10.891   0.528   1.229  1.00  0.00           S  
HETATM   54  C   UNL     1     -11.518   1.937   0.485  1.00  0.00           C  
HETATM   55  O   UNL     1     -11.027   2.348  -0.546  1.00  0.00           O  
HETATM   56  C   UNL     1     -12.679   2.666   1.110  1.00  0.00           C  
HETATM   57  C   UNL     1     -13.041   3.880   0.252  1.00  0.00           C  
HETATM   58  C   UNL     1     -14.220   4.620   0.886  1.00  0.00           C  
HETATM   59  C   UNL     1     -14.576   5.816   0.041  1.00  0.00           C  
HETATM   60  O   UNL     1     -15.587   6.619   0.407  1.00  0.00           O  
HETATM   61  O   UNL     1     -13.950   6.052  -0.965  1.00  0.00           O  
HETATM   62  H   UNL     1      -1.994  -3.514  -3.624  1.00  0.00           H  
HETATM   63  H   UNL     1      -2.433  -3.110  -1.947  1.00  0.00           H  
HETATM   64  H   UNL     1      -0.822  -2.683  -2.572  1.00  0.00           H  
HETATM   65  H   UNL     1       0.945  -4.411  -2.770  1.00  0.00           H  
HETATM   66  H   UNL     1       0.507  -6.133  -2.664  1.00  0.00           H  
HETATM   67  H   UNL     1      -0.095  -5.143  -4.016  1.00  0.00           H  
HETATM   68  H   UNL     1      -1.590  -4.433  -0.071  1.00  0.00           H  
HETATM   69  H   UNL     1      -0.323  -5.657  -0.322  1.00  0.00           H  
HETATM   70  H   UNL     1      -0.617  -1.901   1.566  1.00  0.00           H  
HETATM   71  H   UNL     1       2.393  -0.082   2.615  1.00  0.00           H  
HETATM   72  H   UNL     1       5.515   0.142   2.121  1.00  0.00           H  
HETATM   73  H   UNL     1       6.266  -1.377   1.576  1.00  0.00           H  
HETATM   74  H   UNL     1       9.124   3.578  -0.177  1.00  0.00           H  
HETATM   75  H   UNL     1       8.852  -2.768   0.306  1.00  0.00           H  
HETATM   76  H   UNL     1      11.733  -1.832  -0.582  1.00  0.00           H  
HETATM   77  H   UNL     1       4.564   3.491   1.109  1.00  0.00           H  
HETATM   78  H   UNL     1       8.548   6.602  -2.994  1.00  0.00           H  
HETATM   79  H   UNL     1       5.451   9.233  -0.923  1.00  0.00           H  
HETATM   80  H   UNL     1       4.565   8.211   0.073  1.00  0.00           H  
HETATM   81  H   UNL     1      -1.286  -7.214  -1.113  1.00  0.00           H  
HETATM   82  H   UNL     1      -3.946  -3.926  -2.410  1.00  0.00           H  
HETATM   83  H   UNL     1      -5.876  -4.982  -0.639  1.00  0.00           H  
HETATM   84  H   UNL     1      -4.743  -3.982   0.299  1.00  0.00           H  
HETATM   85  H   UNL     1      -5.184  -2.065  -1.211  1.00  0.00           H  
HETATM   86  H   UNL     1      -6.318  -3.066  -2.150  1.00  0.00           H  
HETATM   87  H   UNL     1      -7.620  -0.913  -1.184  1.00  0.00           H  
HETATM   88  H   UNL     1      -9.551  -1.970   0.586  1.00  0.00           H  
HETATM   89  H   UNL     1      -8.417  -0.969   1.525  1.00  0.00           H  
HETATM   90  H   UNL     1      -8.859   0.948   0.015  1.00  0.00           H  
HETATM   91  H   UNL     1      -9.993  -0.053  -0.924  1.00  0.00           H  
HETATM   92  H   UNL     1     -13.537   1.996   1.172  1.00  0.00           H  
HETATM   93  H   UNL     1     -12.404   2.997   2.111  1.00  0.00           H  
HETATM   94  H   UNL     1     -12.183   4.549   0.189  1.00  0.00           H  
HETATM   95  H   UNL     1     -13.316   3.548  -0.749  1.00  0.00           H  
HETATM   96  H   UNL     1     -15.078   3.951   0.949  1.00  0.00           H  
HETATM   97  H   UNL     1     -13.944   4.952   1.887  1.00  0.00           H  
HETATM   98  H   UNL     1     -15.778   7.373  -0.167  1.00  0.00           H  
CONECT    1    2   62   63   64                                       
CONECT    2    1    3    4   40                                       
CONECT    3    2   65   66   67                                       
CONECT    4    2    5   68   69                                       
CONECT    5    4    6                                                 
CONECT    6    5    7    8    8                                       
CONECT    6    9                                                      
CONECT    7    6   70                                                 
CONECT    8    6    6                                                 
CONECT    9    6   10                                                 
CONECT   10    9   11   12   12                                       
CONECT   10   13                                                      
CONECT   11   10   71                                                 
CONECT   12   10   10                                                 
CONECT   13   10   14                                                 
CONECT   14   13   15   72   73                                       
CONECT   15   14   16   17   23                                       
CONECT   16   15                                                      
CONECT   17   15   18                                                 
CONECT   18   17   19   20   30                                       
CONECT   19   18                                                      
CONECT   20   18   21   22   23                                       
CONECT   21   20                                                      
CONECT   22   20   74                                                 
CONECT   23   20   24   15   25                                       
CONECT   24   23                                                      
CONECT   25   23   26                                                 
CONECT   26   25   27   28   29                                       
CONECT   26   29                                                      
CONECT   27   26   75                                                 
CONECT   28   26   76                                                 
CONECT   29   26   26                                                 
CONECT   30   18   31   34                                            
CONECT   31   30   32   32   77                                       
CONECT   32   31   31   33                                            
CONECT   33   32   34   34   38                                       
CONECT   34   33   33   30   35                                       
CONECT   35   34   36   36                                            
CONECT   36   35   35   37   78                                       
CONECT   37   36   38   38                                            
CONECT   38   37   37   33   39                                       
CONECT   39   38   79   80                                            
CONECT   40    2   41   42   43                                       
CONECT   41   40                                                      
CONECT   42   40   81                                                 
CONECT   43   40   44   44   45                                       
CONECT   44   43   43                                                 
CONECT   45   43   46   82                                            
CONECT   46   45   47   83   84                                       
CONECT   47   46   48   85   86                                       
CONECT   48   47   49   49   50                                       
CONECT   49   48   48                                                 
CONECT   50   48   51   87                                            
CONECT   51   50   52   88   89                                       
CONECT   52   51   53   90   91                                       
CONECT   53   52   54                                                 
CONECT   54   53   55   55   56                                       
CONECT   55   54   54                                                 
CONECT   56   54   57   92   93                                       
CONECT   57   56   58   94   95                                       
CONECT   58   57   59   96   97                                       
CONECT   59   58   60   61   61                                       
CONECT   60   59   98                                                 
CONECT   61   59   59                                                 
CONECT   62    1                                                      
CONECT   63    1                                                      
CONECT   64    1                                                      
CONECT   65    3                                                      
CONECT   66    3                                                      
CONECT   67    3                                                      
CONECT   68    4                                                      
CONECT   69    4                                                      
CONECT   70    7                                                      
CONECT   71   11                                                      
CONECT   72   14                                                      
CONECT   73   14                                                      
CONECT   74   22                                                      
CONECT   75   27                                                      
CONECT   76   28                                                      
CONECT   77   31                                                      
CONECT   78   36                                                      
CONECT   79   39                                                      
CONECT   80   39                                                      
CONECT   81   42                                                      
CONECT   82   45                                                      
CONECT   83   46                                                      
CONECT   84   46                                                      
CONECT   85   47                                                      
CONECT   86   47                                                      
CONECT   87   50                                                      
CONECT   88   51                                                      
CONECT   89   51                                                      
CONECT   90   52                                                      
CONECT   91   52                                                      
CONECT   92   56                                                      
CONECT   93   56                                                      
CONECT   94   57                                                      
CONECT   95   57                                                      
CONECT   96   58                                                      
CONECT   97   58                                                      
CONECT   98   60                                                      
MASTER        0    0    0    0    0    0    0    0   98    0   98    0
END

Download
SMILES for HMDB0001339 (Glutaryl-CoA)
CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC(O)=O
Download
INCHI for HMDB0001339 (Glutaryl-CoA)
InChI=1S/C26H42N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h12-14,19-21,25,38-39H,3-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,19-,20-,21+,25-/m1/s1
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Carboxybutanoyl-CoAChEBI
4-Carboxybutanoyl-coenzyme AChEBI
coenzyme A, S-(Hydrogen pentanedioate)ChEBI
Glutaryl-coenzyme AChEBI
coenzyme A, S-(Hydrogen pentanedioic acid)Generator
Glutaryl coenzyme AHMDB
Glutaryl-CoAHMDB
Chemical FormulaC26H42N7O19P3S
Average Molecular Weight881.633
Monoisotopic Molecular Weight881.146902423
IUPAC Name5-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-5-oxopentanoic acid
Traditional Nameglutaryl-coa
CAS Registry Number3131-84-8
SMILES
CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC(O)=O
InChI Identifier
InChI=1S/C26H42N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h12-14,19-21,25,38-39H,3-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,19-,20-,21+,25-/m1/s1
InChI KeySYKWLIJQEHRDNH-CKRMAKSASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acyl thioesters  
Direct Parent2,3,4-saturated fatty acyl 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
    • 

  • Pentose monosaccharide
    • 

  • Imidazopyrimidine
    • 

  • Purine
    • 

  • Aminopyrimidine
    • 

  • Monoalkyl phosphate
    • 

  • Alkyl phosphate
    • 

  • Fatty amide
    • 

  • Imidolactam
    • 

  • Monosaccharide
    • 

  • N-acyl-amine
    • 

  • N-substituted imidazole
    • 

  • Organic phosphoric acid derivative
    • 

  • Phosphoric acid ester
    • 

  • Pyrimidine
    • 

  • Tetrahydrofuran
    • 

  • Imidazole
    • 

  • Heteroaromatic compound
    • 

  • Azole
    • 

  • Secondary carboxylic acid amide
    • 

  • Secondary alcohol
    • 

  • Amino acid
    • 

  • Carboxamide group
    • 

  • Amino acid or derivatives
    • 

  • Thiocarboxylic acid ester
    • 

  • Carbothioic s-ester
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organoheterocyclic compound
    • 

  • Thiocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Sulfenyl compound
    • 

  • Organosulfur compound
    • 

  • Organic nitrogen compound
    • 

  • Alcohol
    • 

  • Amine
    • 

  • Carbonyl group
    • 

  • Primary amine
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition
Route of exposure:
Source:
Biological location:
Process
Naturally occurring process:
Role
Industrial application:
Biological role:
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.62 g/LALOGPS
logP-0.48ALOGPS
logP-5.6ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)3.84ChemAxon
Physiological Charge-5ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area400.93 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity187.7 m³·mol⁻¹ChemAxon
Polarizability79.55 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Spectral Properties
Collision Cross Sections
NameAdductTypeData SourceValueReference
DeepCCS[M-H]-ExperimentalMetCCS_train_neg252.3930932474  
DeepCCS[M+H]+ExperimentalMetCCS_train_pos260.52930932474  
AllCCS[M-H]-ExperimentalNot Available252.39http://allccs.zhulab.cn/database/detail?ID=AllCCS00000245  
AllCCS[M+H]+ExperimentalNot Available261.503http://allccs.zhulab.cn/database/detail?ID=AllCCS00000245  
Retention Indices
Underivatized
Not Available
Derivatized
Not Available
Spectra
LC-MS/MS
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  10V, Positivesplash10-01qi-0300000190-7427a10739ff564b4cec2021-09-07View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  20V, Positivesplash10-000i-0901000040-d8a5b42734fca5ae73f32021-09-07View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  40V, Positivesplash10-004i-0209000000-5a5035a24d77b6a5257c2021-09-07View Spectrum
Biological Properties
Cellular Locations
  • Extracellular
    • 

  • Membrane
    • 

  • Mitochondria
Biospecimen Locations
  • Feces
Tissue Locations
  • Fibroblasts
    • 

  • Liver
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothEnthesitis-related arthritis  details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022563  
KNApSAcK IDNot Available
Chemspider ID2338999  
KEGG Compound IDC00527  
BioCyc IDGLUTARYL-COA  
BiGG IDNot Available
Wikipedia LinkGlutaryl-CoA  
METLIN ID6173  
PubChem Compound3081383  
PDB IDNot Available
ChEBI ID15524  
Food Biomarker OntologyNot Available
VMH IDGLUTCOA  
MarkerDB IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Corral I, Martinez Castrillo JC, Martinez-Pardo M, Gimeno A: [Glutaric aciduria type I: diagnosis in adulthood and phenotypic variability]. Neurologia. 2001 Oct;16(8):377-80. [PubMed:11738016  ] 
  2. Mahfoud A, Dominguez CL, Rizzo C, Ribes A: [In utero macrocephaly as clinical manifestation of glutaric aciduria type I. Report of a novel mutation]. Rev Neurol. 2004 Nov 16-30;39(10):939-42. [PubMed:15573311  ] 
  3. Hyman DB, Tanaka K: Specific glutaryl-CoA dehydrogenating activity is deficient in cultured fibroblasts from glutaric aciduria patients. J Clin Invest. 1984 Mar;73(3):778-84. [PubMed:6423663  ] 
Enzymes
  Enzyme Details
1. Dihydrolipoyl dehydrogenase, mitochondrial
General function:
Involved in oxidoreductase activity
Specific function:
Lipoamide dehydrogenase is a component of the glycine cleavage system as well as of the alpha-ketoacid dehydrogenase complexes. Involved in the hyperactivation of spermatazoa during capacitation and in the spermatazoal acrosome reaction.

Gene Name:
DLD
Uniprot ID:
P09622  
Molecular weight:
54176.91
  Enzyme Details
2. Glutaryl-CoA dehydrogenase, mitochondrial
General function:
Involved in acyl-CoA dehydrogenase activity
Specific function:
Catalyzes the oxidative decarboxylation of glutaryl-CoA to crotonyl-CoA and CO(2) in the degradative pathway of L-lysine, L-hydroxylysine, and L-tryptophan metabolism. It uses electron transfer flavoprotein as its electron acceptor. Isoform Short is inactive.

Gene Name:
GCDH
Uniprot ID:
Q92947  
Molecular weight:
48126.715
Reactions
Glutaryl-CoA + electron-transfer flavoprotein → Crotonoyl-CoA + CO(2) + reduced electron-transfer flavoproteindetails
Glutaryl-CoA + FAD → FADH + Crotonoyl-CoA + Carbon dioxidedetails
Glutaryl-CoA + Electron-transferring flavoprotein → Crotonoyl-CoA + Reduced electron-transferring flavoprotein + Carbon dioxidedetails
Glutaryl-CoA + Electron-transferring flavoprotein → Glutaconyl-CoA + Reduced electron-transferring flavoproteindetails
  Enzyme Details
3. 2-oxoglutarate dehydrogenase, mitochondrial
General function:
Involved in oxoglutarate dehydrogenase (succinyl-transferring) activity
Specific function:
The 2-oxoglutarate dehydrogenase complex catalyzes the overall conversion of 2-oxoglutarate to succinyl-CoA and CO(2). It contains multiple copies of three enzymatic components: 2-oxoglutarate dehydrogenase (E1), dihydrolipoamide succinyltransferase (E2) and lipoamide dehydrogenase (E3).

Gene Name:
OGDH
Uniprot ID:
Q02218  
Molecular weight:
48179.59
Reactions
Oxoadipic acid + Coenzyme A + NAD → Glutaryl-CoA + Carbon dioxide + NADH + Hydrogen Iondetails
  Enzyme Details
4. Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial
General function:
Involved in acyltransferase activity
Specific function:
The 2-oxoglutarate dehydrogenase complex catalyzes the overall conversion of 2-oxoglutarate to succinyl-CoA and CO(2). It contains multiple copies of 3 enzymatic components: 2-oxoglutarate dehydrogenase (E1), dihydrolipoamide succinyltransferase (E2) and lipoamide dehydrogenase (E3).

Gene Name:
DLST
Uniprot ID:
P36957  
Molecular weight:
48754.87
Reactions
Glutaryl-CoA + Enzyme N6-(dihydrolipoyl)lysine → Coenzyme A + [Dihydrolipoyllysine-residue succinyltransferase] S-glutaryldihydrolipoyllysinedetails
  Enzyme Details
5. 2-oxoglutarate dehydrogenase-like, mitochondrial
General function:
Involved in oxoglutarate dehydrogenase (succinyl-transferring) activity
Specific function:
Not Available
Gene Name:
OGDHL
Uniprot ID:
Q9ULD0  
Molecular weight:
Not Available
Reactions
Oxoadipic acid + Coenzyme A + NAD → Glutaryl-CoA + Carbon dioxide + NADH + Hydrogen Iondetails