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Showing metabocard for Propionyl-CoA (HMDB0001275)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (121)transporters (1) Show 122 proteinsXML
enzymes (121)transporters (1) Show 122 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2021-09-14 14:59:32 UTC
HMDB IDHMDB0001275
Secondary Accession Numbers
  • HMDB01275
Metabolite Identification
Common NamePropionyl-CoA
DescriptionPropionyl-CoA is an intermediate in the metabolism of propanoate. Propionic aciduria is caused by an autosomal recessive disorder of propionyl coenzyme A (CoA) carboxylase deficiency (EC 6.4.1.3). In propionic aciduria, propionyl CoA accumulates within the mitochondria in massive quantities; free carnitine is then esterified, creating propionyl carnitine, which is then excreted in the urine. Because the supply of carnitine in the diet and from synthesis is limited, such patients readily develop carnitine deficiency as a result of the increased loss of acylcarnitine derivatives. This condition demands supplementation of free carnitine above the normal dietary intake to continue to remove (detoxify) the accumulating organic acids. Propionyl-CoA is a substrate for Acyl-CoA dehydrogenase (medium-chain specific, mitochondrial), Acetyl-coenzyme A synthetase 2-like (mitochondrial), Propionyl-CoA carboxylase alpha chain (mitochondrial), Methylmalonate-semialdehyde dehydrogenase (mitochondrial), Trifunctional enzyme beta subunit (mitochondrial), 3-ketoacyl-CoA thiolase (peroxisomal), Acyl-CoA dehydrogenase (long-chain specific, mitochondrial), Malonyl-CoA decarboxylase (mitochondrial), Acetyl-coenzyme A synthetase (cytoplasmic), 3-ketoacyl-CoA thiolase (mitochondrial) and Propionyl-CoA carboxylase beta chain (mitochondrial). (PMID: 10650319 ).
Structure
Data?1592928773
MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001275 (Propionyl-CoA)


  Mrv1652306232018122D          

 52 54  0  0  1  0            999 V2000
   24.9634   -2.4994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.2960   -2.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7085   -3.2840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.6285   -2.4994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.8835   -3.2840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.1934   -3.9514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2177   -6.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9605   -6.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5032   -6.9529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7887   -6.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0743   -6.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5316   -5.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7887   -5.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5316   -4.4779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1027   -4.4779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8171   -4.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2460   -3.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1191   -2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5316   -2.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9441   -2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8171   -3.2403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1026   -2.8278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9605   -2.8278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6104   -2.8278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2605   -2.8278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7855   -2.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7855   -3.6528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4355   -2.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4355   -3.6528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7855   -2.8278    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.4355   -2.8278    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.8439   -2.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3984   -3.9514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5735   -4.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2235   -4.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3984   -4.7765    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.3984   -5.6015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7480   -2.2445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3612   -2.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0836   -1.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0756   -2.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3612   -3.6215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9041   -1.5770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.7901   -2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0757   -4.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7901   -3.6214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5045   -2.3839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6750   -6.5404    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.1040   -6.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8184   -6.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3895   -6.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3895   -7.7779    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 51  1  0  0  0  0
 51 49  1  0  0  0  0
 49 50  1  0  0  0  0
 51 52  2  0  0  0  0
M  END
Download

3D MOL for HMDB0001275 (Propionyl-CoA)

Download
3D SDF for HMDB0001275 (Propionyl-CoA)

  Mrv1652306232018122D          

 52 54  0  0  1  0            999 V2000
   24.9634   -2.4994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.2960   -2.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7085   -3.2840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.6285   -2.4994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.8835   -3.2840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.1934   -3.9514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2177   -6.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9605   -6.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5032   -6.9529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7887   -6.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0743   -6.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5316   -5.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7887   -5.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5316   -4.4779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1027   -4.4779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8171   -4.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2460   -3.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1191   -2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5316   -2.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9441   -2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8171   -3.2403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1026   -2.8278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9605   -2.8278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6104   -2.8278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2605   -2.8278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7855   -2.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7855   -3.6528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4355   -2.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4355   -3.6528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7855   -2.8278    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.4355   -2.8278    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.8439   -2.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3984   -3.9514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5735   -4.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2235   -4.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3984   -4.7765    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.3984   -5.6015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7480   -2.2445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3612   -2.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0836   -1.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0756   -2.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3612   -3.6215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9041   -1.5770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.7901   -2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0757   -4.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7901   -3.6214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5045   -2.3839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6750   -6.5404    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.1040   -6.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8184   -6.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3895   -6.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3895   -7.7779    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 51  1  0  0  0  0
 51 49  1  0  0  0  0
 49 50  1  0  0  0  0
 51 52  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001275

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=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=C1N=CN=C2N

> <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-IEXPHMLFSA-N

> <FORMULA>
C24H40N7O17P3S

> <MOLECULAR_WEIGHT>
823.597

> <EXACT_MASS>
823.141423115

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
74.36560916669288

> <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[(3R)-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>
-0.31

> <JCHEM_LOGP>
-5.181083266147958

> <ALOGPS_LOGS>
-2.29

> <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>
176.8349

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propionyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for HMDB0001275 (Propionyl-CoA)
https://cactus.nci.nih.gov/chemical/structure/CCC(=O)SCCNC(=O)CCNC(=O)%5BC@H%...
 OpenBabel09142113213D
Jmol version 14.31.45  2021-07-21 05:08 EXTRACT: ({0:91})
 92 94  0  0  0  0  0  0  0  0999 V2000
  -16.4508   -4.6652   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6833   -4.2733    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5198   -3.3908    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3237   -3.1034   -1.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4747   -2.7936    1.3354 S   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3219   -1.8376    0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2650   -1.1917    1.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3319   -0.4179    0.3944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3103    0.2428    0.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1635    0.1967    2.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3506    1.0388    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2936    1.6847    1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3606    2.4585    0.2033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3391    3.1192    0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2453    3.1503    1.9920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3130    3.8192   -0.0703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1583    4.8311    0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7762    3.8767   -1.4209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927    3.0479   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4217    3.1131    1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391    1.5875   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9972    3.6719   -0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7640    2.9516   -0.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126    3.3343   -1.8490 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.1584    3.1065   -3.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8664    4.7541   -1.6267 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7587    2.4004   -1.4402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531    2.5162   -1.6309 P   0  0  1  0  0  0  0  0  0  0  0  0
    3.7349    2.1995   -3.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930    3.8866   -1.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875    1.4580   -0.6649 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078    1.3868   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8681    0.2775    0.4648 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3405    0.4350    1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5149   -1.0026   -0.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5017   -1.9482    0.3800 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2972   -2.2408    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8313   -1.1566    0.2911 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2188   -1.1602   -0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7983   -1.6799    1.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3891    0.2696    0.7122 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8800    1.0198    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793    0.4959    2.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6289    1.6909    2.6050 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.6271    1.7257    4.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1297    1.4484    2.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1239    2.9805    2.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5392   -3.1254   -0.4913 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386   -3.1785   -1.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3111   -4.3799   -2.2627 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8319   -5.1718   -1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9897   -4.3752   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4899   -4.9225    0.9547 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8339   -6.1928    0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7043   -6.9807   -0.0752 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2172   -6.5215   -1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0847   -7.3549   -2.3199 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7869   -5.2048   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2924   -5.3036   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8199   -3.7666   -1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3471   -3.7338    1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3142   -5.1720    0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8349   -2.4989   -0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8678   -1.0607   -0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7521   -0.5303    1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7191   -1.9685    1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4494   -0.3809   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8635    0.3775   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8964    1.8157   -0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7808    2.3460    1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7478    0.9078    1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4780    2.4954   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9355    3.0101   -1.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0947    2.5997    2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443    2.6309    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3191    4.1551    1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460    1.5411   -1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2985    1.0381   -0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9484    1.1430    0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040    3.6255   -2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8216    4.7123   -0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835    2.1962   -3.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    1.3159   -3.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9576    1.1692   -1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8849    2.3404   -0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0395   -2.6011    1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1797    2.4229    4.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5250    0.6197    2.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -2.3464   -2.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2377   -6.6061    1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3488   -8.2861   -2.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278   -7.0079   -3.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  1 60  1  0  0  0  0
  2  3  1  0  0  0  0
  2 61  1  0  0  0  0
  2 62  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 63  1  0  0  0  0
  6 64  1  0  0  0  0
  7  8  1  0  0  0  0
  7 65  1  0  0  0  0
  7 66  1  0  0  0  0
  8  9  1  0  0  0  0
  8 67  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 12 70  1  0  0  0  0
 12 71  1  0  0  0  0
 13 14  1  0  0  0  0
 13 72  1  0  0  0  0
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 14 16  1  0  0  0  0
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 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 73  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 74  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 80  1  0  0  0  0
 22 81  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  1  0  0  0
 24 27  1  0  0  0  0
 25 82  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  1  0  0  0
 28 31  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 84  1  0  0  0  0
 32 85  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 33 41  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 36 48  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 40 86  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  2  0  0  0  0
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 48 49  1  0  0  0  0
 48 52  1  0  0  0  0
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 51 52  2  0  0  0  0
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 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 54 90  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 91  1  0  0  0  0
 57 92  1  0  0  0  0
M  END
$$$$

Download
PDB for HMDB0001275 (Propionyl-CoA)
HEADER    PROTEIN                                 23-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JUN-20         0                                  
HETATM    1  C   UNK     0      46.598  -4.666   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      45.353  -3.760   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      46.123  -6.130   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      44.107  -4.666   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      44.583  -6.130   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      47.028  -7.376   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      34.006 -12.209   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      35.393 -12.979   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      32.673 -12.979   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      31.339 -12.209   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      30.005 -12.979   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      32.726  -9.899   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.339 -10.669   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      32.726  -8.359   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      30.058  -8.359   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      31.392  -7.589   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.059  -6.049   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.956  -3.945   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.726  -5.279   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.496  -3.945   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.392  -6.049   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      30.058  -5.279   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      35.393  -5.279   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      38.473  -5.279   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      41.553  -5.279   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      36.933  -3.739   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      36.933  -6.819   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      40.013  -3.739   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      40.013  -6.819   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      36.933  -5.279   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      40.013  -5.279   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0      42.642  -4.190   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      43.677  -7.376   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      42.137  -8.916   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      45.217  -8.916   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      43.677  -8.916   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      43.677 -10.456   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      48.063  -4.190   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      49.208  -5.220   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      48.689  -2.783   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      50.541  -4.450   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      49.208  -6.760   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      50.221  -2.944   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      51.875  -5.220   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      50.541  -7.530   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      51.875  -6.760   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      53.208  -4.450   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0      36.727 -12.209   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0      39.394 -12.209   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      40.728 -12.979   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      38.060 -12.979   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      38.060 -14.519   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   51                                                       
CONECT   49   51   50                                                       
CONECT   50   49                                                            
CONECT   51   48   49   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

Download
3D PDB for HMDB0001275 (Propionyl-CoA)
COMPND    https://cactus.nci.nih.gov/chemical/structure/CCC(=O)SCCNC(=O)CCNC(=O)%5BC@H%... 
AUTHOR    GENERATED BY OPEN BABEL 3.1.0
HETATM    1  C   UNL     1     -16.451  -4.665  -0.774  1.00  0.00           C  
HETATM    2  C   UNL     1     -15.683  -4.273   0.490  1.00  0.00           C  
HETATM    3  C   UNL     1     -14.520  -3.391   0.118  1.00  0.00           C  
HETATM    4  O   UNL     1     -14.324  -3.103  -1.044  1.00  0.00           O  
HETATM    5  S   UNL     1     -13.475  -2.794   1.335  1.00  0.00           S  
HETATM    6  C   UNL     1     -12.322  -1.838   0.319  1.00  0.00           C  
HETATM    7  C   UNL     1     -11.265  -1.192   1.217  1.00  0.00           C  
HETATM    8  N   UNL     1     -10.332  -0.418   0.394  1.00  0.00           N  
HETATM    9  C   UNL     1      -9.310   0.243   0.974  1.00  0.00           C  
HETATM   10  O   UNL     1      -9.164   0.197   2.177  1.00  0.00           O  
HETATM   11  C   UNL     1      -8.351   1.039   0.128  1.00  0.00           C  
HETATM   12  C   UNL     1      -7.294   1.685   1.026  1.00  0.00           C  
HETATM   13  N   UNL     1      -6.361   2.458   0.203  1.00  0.00           N  
HETATM   14  C   UNL     1      -5.339   3.119   0.783  1.00  0.00           C  
HETATM   15  O   UNL     1      -5.245   3.150   1.992  1.00  0.00           O  
HETATM   16  C   UNL     1      -4.313   3.819  -0.070  1.00  0.00           C  
HETATM   17  H   UNL     1      -4.158   4.831   0.304  1.00  0.00           H  
HETATM   18  O   UNL     1      -4.776   3.877  -1.421  1.00  0.00           O  
HETATM   19  C   UNL     1      -2.993   3.048  -0.016  1.00  0.00           C  
HETATM   20  C   UNL     1      -2.422   3.113   1.402  1.00  0.00           C  
HETATM   21  C   UNL     1      -3.239   1.587  -0.400  1.00  0.00           C  
HETATM   22  C   UNL     1      -1.997   3.672  -0.996  1.00  0.00           C  
HETATM   23  O   UNL     1      -0.764   2.952  -0.946  1.00  0.00           O  
HETATM   24  P   UNL     1       0.513   3.334  -1.849  1.00  0.00           P  
HETATM   25  O   UNL     1       0.158   3.107  -3.403  1.00  0.00           O  
HETATM   26  O   UNL     1       0.866   4.754  -1.627  1.00  0.00           O  
HETATM   27  O   UNL     1       1.759   2.400  -1.440  1.00  0.00           O  
HETATM   28  P   UNL     1       3.353   2.516  -1.631  1.00  0.00           P  
HETATM   29  O   UNL     1       3.735   2.200  -3.163  1.00  0.00           O  
HETATM   30  O   UNL     1       3.793   3.887  -1.286  1.00  0.00           O  
HETATM   31  O   UNL     1       4.088   1.458  -0.665  1.00  0.00           O  
HETATM   32  C   UNL     1       5.508   1.387  -0.525  1.00  0.00           C  
HETATM   33  C   UNL     1       5.868   0.278   0.465  1.00  0.00           C  
HETATM   34  H   UNL     1       5.340   0.435   1.405  1.00  0.00           H  
HETATM   35  O   UNL     1       5.515  -1.003  -0.085  1.00  0.00           O  
HETATM   36  C   UNL     1       6.502  -1.948   0.380  1.00  0.00           C  
HETATM   37  H   UNL     1       6.297  -2.241   1.410  1.00  0.00           H  
HETATM   38  C   UNL     1       7.831  -1.157   0.291  1.00  0.00           C  
HETATM   39  H   UNL     1       8.219  -1.160  -0.728  1.00  0.00           H  
HETATM   40  O   UNL     1       8.798  -1.680   1.204  1.00  0.00           O  
HETATM   41  C   UNL     1       7.389   0.270   0.712  1.00  0.00           C  
HETATM   42  H   UNL     1       7.880   1.020   0.092  1.00  0.00           H  
HETATM   43  O   UNL     1       7.679   0.496   2.093  1.00  0.00           O  
HETATM   44  P   UNL     1       8.629   1.691   2.605  1.00  0.00           P  
HETATM   45  O   UNL     1       8.627   1.726   4.215  1.00  0.00           O  
HETATM   46  O   UNL     1      10.130   1.448   2.075  1.00  0.00           O  
HETATM   47  O   UNL     1       8.124   2.981   2.083  1.00  0.00           O  
HETATM   48  N   UNL     1       6.539  -3.125  -0.491  1.00  0.00           N  
HETATM   49  C   UNL     1       6.139  -3.179  -1.793  1.00  0.00           C  
HETATM   50  N   UNL     1       6.311  -4.380  -2.263  1.00  0.00           N  
HETATM   51  C   UNL     1       6.832  -5.172  -1.295  1.00  0.00           C  
HETATM   52  C   UNL     1       6.990  -4.375  -0.148  1.00  0.00           C  
HETATM   53  N   UNL     1       7.490  -4.923   0.955  1.00  0.00           N  
HETATM   54  C   UNL     1       7.834  -6.193   0.977  1.00  0.00           C  
HETATM   55  N   UNL     1       7.704  -6.981  -0.075  1.00  0.00           N  
HETATM   56  C   UNL     1       7.217  -6.521  -1.223  1.00  0.00           C  
HETATM   57  N   UNL     1       7.085  -7.355  -2.320  1.00  0.00           N  
HETATM   58  H   UNL     1     -15.787  -5.205  -1.450  1.00  0.00           H  
HETATM   59  H   UNL     1     -17.292  -5.304  -0.505  1.00  0.00           H  
HETATM   60  H   UNL     1     -16.820  -3.767  -1.268  1.00  0.00           H  
HETATM   61  H   UNL     1     -16.347  -3.734   1.165  1.00  0.00           H  
HETATM   62  H   UNL     1     -15.314  -5.172   0.984  1.00  0.00           H  
HETATM   63  H   UNL     1     -11.835  -2.499  -0.398  1.00  0.00           H  
HETATM   64  H   UNL     1     -12.868  -1.061  -0.216  1.00  0.00           H  
HETATM   65  H   UNL     1     -11.752  -0.530   1.934  1.00  0.00           H  
HETATM   66  H   UNL     1     -10.719  -1.968   1.752  1.00  0.00           H  
HETATM   67  H   UNL     1     -10.449  -0.381  -0.568  1.00  0.00           H  
HETATM   68  H   UNL     1      -7.864   0.378  -0.589  1.00  0.00           H  
HETATM   69  H   UNL     1      -8.896   1.816  -0.407  1.00  0.00           H  
HETATM   70  H   UNL     1      -7.781   2.346   1.743  1.00  0.00           H  
HETATM   71  H   UNL     1      -6.748   0.908   1.561  1.00  0.00           H  
HETATM   72  H   UNL     1      -6.478   2.495  -0.759  1.00  0.00           H  
HETATM   73  H   UNL     1      -4.936   3.010  -1.819  1.00  0.00           H  
HETATM   74  H   UNL     1      -3.095   2.600   2.088  1.00  0.00           H  
HETATM   75  H   UNL     1      -1.444   2.631   1.422  1.00  0.00           H  
HETATM   76  H   UNL     1      -2.319   4.155   1.704  1.00  0.00           H  
HETATM   77  H   UNL     1      -3.646   1.541  -1.410  1.00  0.00           H  
HETATM   78  H   UNL     1      -2.299   1.038  -0.362  1.00  0.00           H  
HETATM   79  H   UNL     1      -3.948   1.143   0.298  1.00  0.00           H  
HETATM   80  H   UNL     1      -2.404   3.626  -2.006  1.00  0.00           H  
HETATM   81  H   UNL     1      -1.822   4.712  -0.723  1.00  0.00           H  
HETATM   82  H   UNL     1      -0.084   2.196  -3.622  1.00  0.00           H  
HETATM   83  H   UNL     1       3.476   1.316  -3.458  1.00  0.00           H  
HETATM   84  H   UNL     1       5.958   1.169  -1.494  1.00  0.00           H  
HETATM   85  H   UNL     1       5.885   2.340  -0.156  1.00  0.00           H  
HETATM   86  H   UNL     1       9.040  -2.601   1.036  1.00  0.00           H  
HETATM   87  H   UNL     1       9.180   2.423   4.594  1.00  0.00           H  
HETATM   88  H   UNL     1      10.525   0.620   2.379  1.00  0.00           H  
HETATM   89  H   UNL     1       5.737  -2.346  -2.352  1.00  0.00           H  
HETATM   90  H   UNL     1       8.238  -6.606   1.889  1.00  0.00           H  
HETATM   91  H   UNL     1       7.349  -8.286  -2.256  1.00  0.00           H  
HETATM   92  H   UNL     1       6.728  -7.008  -3.152  1.00  0.00           H  
CONECT    1    2   58   59   60                                       
CONECT    2    1    3   61   62                                       
CONECT    3    2    4    4    5                                       
CONECT    4    3    3                                                 
CONECT    5    3    6                                                 
CONECT    6    5    7   63   64                                       
CONECT    7    6    8   65   66                                       
CONECT    8    7    9   67                                            
CONECT    9    8   10   10   11                                       
CONECT   10    9    9                                                 
CONECT   11    9   12   68   69                                       
CONECT   12   11   13   70   71                                       
CONECT   13   12   14   72                                            
CONECT   14   13   15   15   16                                       
CONECT   15   14   14                                                 
CONECT   16   14   17   18   19                                       
CONECT   17   16                                                      
CONECT   18   16   73                                                 
CONECT   19   16   20   21   22                                       
CONECT   20   19   74   75   76                                       
CONECT   21   19   77   78   79                                       
CONECT   22   19   23   80   81                                       
CONECT   23   22   24                                                 
CONECT   24   23   25   26   26                                       
CONECT   24   27                                                      
CONECT   25   24   82                                                 
CONECT   26   24   24                                                 
CONECT   27   24   28                                                 
CONECT   28   27   29   30   30                                       
CONECT   28   31                                                      
CONECT   29   28   83                                                 
CONECT   30   28   28                                                 
CONECT   31   28   32                                                 
CONECT   32   31   33   84   85                                       
CONECT   33   32   34   35   41                                       
CONECT   34   33                                                      
CONECT   35   33   36                                                 
CONECT   36   35   37   38   48                                       
CONECT   37   36                                                      
CONECT   38   36   39   40   41                                       
CONECT   39   38                                                      
CONECT   40   38   86                                                 
CONECT   41   38   42   33   43                                       
CONECT   42   41                                                      
CONECT   43   41   44                                                 
CONECT   44   43   45   46   47                                       
CONECT   44   47                                                      
CONECT   45   44   87                                                 
CONECT   46   44   88                                                 
CONECT   47   44   44                                                 
CONECT   48   36   49   52                                            
CONECT   49   48   50   50   89                                       
CONECT   50   49   49   51                                            
CONECT   51   50   52   52   56                                       
CONECT   52   51   51   48   53                                       
CONECT   53   52   54   54                                            
CONECT   54   53   53   55   90                                       
CONECT   55   54   56   56                                            
CONECT   56   55   55   51   57                                       
CONECT   57   56   91   92                                            
CONECT   58    1                                                      
CONECT   59    1                                                      
CONECT   60    1                                                      
CONECT   61    2                                                      
CONECT   62    2                                                      
CONECT   63    6                                                      
CONECT   64    6                                                      
CONECT   65    7                                                      
CONECT   66    7                                                      
CONECT   67    8                                                      
CONECT   68   11                                                      
CONECT   69   11                                                      
CONECT   70   12                                                      
CONECT   71   12                                                      
CONECT   72   13                                                      
CONECT   73   18                                                      
CONECT   74   20                                                      
CONECT   75   20                                                      
CONECT   76   20                                                      
CONECT   77   21                                                      
CONECT   78   21                                                      
CONECT   79   21                                                      
CONECT   80   22                                                      
CONECT   81   22                                                      
CONECT   82   25                                                      
CONECT   83   29                                                      
CONECT   84   32                                                      
CONECT   85   32                                                      
CONECT   86   40                                                      
CONECT   87   45                                                      
CONECT   88   46                                                      
CONECT   89   49                                                      
CONECT   90   54                                                      
CONECT   91   57                                                      
CONECT   92   57                                                      
MASTER        0    0    0    0    0    0    0    0   92    0   92    0
END

Download
SMILES for HMDB0001275 (Propionyl-CoA)
CCC(=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=C1N=CN=C2N
Download
INCHI for HMDB0001275 (Propionyl-CoA)
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
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
Propanoyl-coenzyme AChEBI
Propionyl coenzyme AChEBI
Propionyl-coenzyme AChEBI
S-Propanoyl-CoAChEBI
S-Propanoyl-coenzyme AChEBI
S-Propionyl-coenzym-aChEBI
S-Propionylcoenzyme AChEBI
Propanoyl-CoAChEBI
Propionyl CoAHMDB
Propionyl-CoAHMDB
n-Propionyl CoAHMDB
Chemical FormulaC24H40N7O17P3S
Average Molecular Weight823.597
Monoisotopic Molecular Weight823.141423115
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-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 Namepropionyl-coa
CAS Registry Number317-66-8
SMILES
CCC(=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=C1N=CN=C2N
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 KeyQAQREVBBADEHPA-IEXPHMLFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acyl thioesters  
Direct ParentAcyl CoAs  
Alternative Parents
Substituents
  • Coenzyme a or derivatives
    • 

  • Purine ribonucleoside 3',5'-bisphosphate
    • 

  • Purine ribonucleoside bisphosphate
    • 

  • Purine ribonucleoside diphosphate
    • 

  • Ribonucleoside 3'-phosphate
    • 

  • Pentose phosphate
    • 

  • Pentose-5-phosphate
    • 

  • Glycosyl compound
    • 

  • N-glycosyl compound
    • 

  • 6-aminopurine
    • 

  • Monosaccharide phosphate
    • 

  • Organic pyrophosphate
    • 

  • Pentose monosaccharide
    • 

  • Imidazopyrimidine
    • 

  • Purine
    • 

  • Aminopyrimidine
    • 

  • Monoalkyl phosphate
    • 

  • Alkyl phosphate
    • 

  • Pyrimidine
    • 

  • Phosphoric acid ester
    • 

  • Imidolactam
    • 

  • Monosaccharide
    • 

  • N-substituted imidazole
    • 

  • Organic phosphoric acid derivative
    • 

  • Tetrahydrofuran
    • 

  • Azole
    • 

  • Imidazole
    • 

  • Heteroaromatic compound
    • 

  • Thiocarboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Amino acid or derivatives
    • 

  • Carbothioic s-ester
    • 

  • Thiocarboxylic acid or derivatives
    • 

  • Sulfenyl compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Carboximidic acid
    • 

  • Carboximidic acid derivative
    • 

  • Carboxylic acid derivative
    • 

  • Organic 1,3-dipolar compound
    • 

  • Organoheterocyclic compound
    • 

  • Azacycle
    • 

  • Oxacycle
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Amine
    • 

  • Hydrocarbon derivative
    • 

  • Primary amine
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Organosulfur compound
    • 

  • Organic nitrogen compound
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect:
Disposition
Route of exposure:
Source:
Biological location:
Process
Naturally occurring process:
Role
Biological role:
Industrial application:
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility4.27 g/LALOGPS
logP-0.31ALOGPS
logP-5.2ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.01ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area363.63 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity176.83 m³·mol⁻¹ChemAxon
Polarizability74.37 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
GC-MS
Spectrum TypeDescriptionSplash KeyDeposition DateView
MSMass Spectrum (Electron Ionization)splash10-0005-9031354000-af3543eb4da71eed28002021-09-05View Spectrum
LC-MS/MS
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  10V, Positivesplash10-000i-1901000220-8d8b91979e9c401765402015-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  20V, Positivesplash10-000i-0912000000-7c91e2c2f2f0d7b4a3ad2015-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  40V, Positivesplash10-000i-2901000000-4311d5cc2b23055e1e3e2015-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  10V, Negativesplash10-0a7i-9830230550-4bec7e3f4052a0f39eef2015-09-15View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  20V, Negativesplash10-0560-4910100000-d7281a44fcd4120a6bcd2015-09-15View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  40V, Negativesplash10-057i-6900100000-19dd2ec65951d55b39f72015-09-15View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  10V, Negativesplash10-00di-0000000190-23b4b60665f8f21035f92021-09-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  20V, Negativesplash10-053r-9000000000-6406a938fedabc06792a2021-09-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  40V, Negativesplash10-00kr-7003503900-84f2f16540c6fdc2e1562021-09-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  10V, Positivesplash10-00di-0000000090-c1703348da5a9b18dd372021-09-07View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  20V, Positivesplash10-000i-1911003540-d00d30c93f6f200af7072021-09-07View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  40V, Positivesplash10-014i-0129000000-299d7589b9a24abdcb952021-09-07View Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
    • 

  • Extracellular
    • 

  • Membrane
    • 

  • Mitochondria
    • 

  • Peroxisome
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB02912  
Phenol Explorer Compound IDNot Available
FooDB IDFDB022529  
KNApSAcK IDNot Available
Chemspider ID83731  
KEGG Compound IDC00100  
BioCyc IDPROPIONYL-COA  
BiGG IDNot Available
Wikipedia LinkPropionyl-CoA  
METLIN IDNot Available
PubChem Compound92753  
PDB IDNot Available
ChEBI ID15539  
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
References
Synthesis ReferenceSokatch, John R.; Sanders, Lois E.; Marshall, Vincent P.  Oxidation of methylmalonate semialdehyde to propionyl coenzyme A in Pseudomonas aeruginosa grown on valine.    Journal of Biological Chemistry  (1968),  243(10),  2500-6.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Winter SC, Buist NR: Cardiomyopathy in childhood, mitochondrial dysfunction, and the role of L-carnitine. Am Heart J. 2000 Feb;139(2 Pt 3):S63-9. [PubMed:10650319  ] 
  Only showing the first  10 proteins. There  are 122 proteins in total. 
Show all enzymes and transporters
Enzymes
  Enzyme Details
1. Malonyl-CoA decarboxylase, mitochondrial
General function:
Involved in malonyl-CoA decarboxylase activity
Specific function:
Catalyzes the conversion of malonyl-CoA to acetyl-CoA. In the fatty acid biosynthesis MCD selectively removes malonyl-CoA and thus assures that methyl-malonyl-CoA is the only chain elongating substrate for fatty acid synthase and that fatty acids with multiple methyl side chains are produced. In peroxisomes it may be involved in degrading intraperoxisomal malonyl-CoA, which is generated by the peroxisomal beta-oxidation of odd chain-length dicarboxylic fatty acids.

Gene Name:
MLYCD
Uniprot ID:
O95822  
Molecular weight:
55002.94
  Enzyme Details
2. Carnitine O-acetyltransferase
General function:
Involved in acyltransferase activity
Specific function:
Carnitine acetylase is specific for short chain fatty acids. Carnitine acetylase seems to affect the flux through the pyruvate dehydrogenase complex. It may be involved as well in the transport of acetyl-CoA into mitochondria.

Gene Name:
CRAT
Uniprot ID:
P43155  
Molecular weight:
70875.095
  Enzyme Details
3. 3-ketoacyl-CoA thiolase, mitochondrial
General function:
Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:
Abolishes BNIP3-mediated apoptosis and mitochondrial damage.

Gene Name:
ACAA2
Uniprot ID:
P42765  
Molecular weight:
41923.82
Reactions
Propionyl-CoA + Acetyl-CoA → Coenzyme A + 2-Methylacetoacetyl-CoAdetails
Propionyl-CoA + Chenodeoxycholoyl-CoA → Coenzyme A + 3a,7a-Dihydroxy-5b-cholestanoyl-CoAdetails
  Enzyme Details
4. Acetyl-coenzyme A synthetase, cytoplasmic
General function:
Involved in acetate-CoA ligase activity
Specific function:
Activates acetate so that it can be used for lipid synthesis or for energy generation.

Gene Name:
ACSS2
Uniprot ID:
Q9NR19  
Molecular weight:
78579.11
Reactions
Propinol adenylate + Coenzyme A → Adenosine monophosphate + Propionyl-CoAdetails
  Enzyme Details
5. Acetyl-coenzyme A synthetase 2-like, mitochondrial
General function:
Involved in acetate-CoA ligase activity
Specific function:
Important for maintaining normal body temperature during fasting and for energy homeostasis. Essential for energy expenditure under ketogenic conditions (By similarity). Converts acetate to acetyl-CoA so that it can be used for oxidation through the tricarboxylic cycle to produce ATP and CO(2).

Gene Name:
ACSS1
Uniprot ID:
Q9NUB1  
Molecular weight:
74625.88
Reactions
Propinol adenylate + Coenzyme A → Adenosine monophosphate + Propionyl-CoAdetails
  Enzyme Details
6. 3-ketoacyl-CoA thiolase, peroxisomal
General function:
Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:
Not Available
Gene Name:
ACAA1
Uniprot ID:
P09110  
Molecular weight:
34664.46
Reactions
Propionyl-CoA + Acetyl-CoA → Coenzyme A + 2-Methylacetoacetyl-CoAdetails
Propionyl-CoA + Chenodeoxycholoyl-CoA → Coenzyme A + 3a,7a-Dihydroxy-5b-cholestanoyl-CoAdetails
  Enzyme Details
7. Trifunctional enzyme subunit beta, mitochondrial
General function:
Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:
Not Available
Gene Name:
HADHB
Uniprot ID:
P55084  
Molecular weight:
51293.955
Reactions
Propionyl-CoA + Acetyl-CoA → Coenzyme A + 2-Methylacetoacetyl-CoAdetails
Propionyl-CoA + Chenodeoxycholoyl-CoA → Coenzyme A + 3a,7a-Dihydroxy-5b-cholestanoyl-CoAdetails
  Enzyme Details
8. Methylmalonate-semialdehyde dehydrogenase [acylating], mitochondrial
General function:
Involved in oxidoreductase activity
Specific function:
Plays a role in valine and pyrimidine metabolism. Binds fatty acyl-CoA.

Gene Name:
ALDH6A1
Uniprot ID:
Q02252  
Molecular weight:
57839.31
Reactions
2-Methyl-3-oxopropanoic acid + Coenzyme A + Water + NAD → Propionyl-CoA + Hydrogen carbonate + NADHdetails
(S)-Methylmalonic acid semialdehyde + Coenzyme A + NAD → Propionyl-CoA + Carbon dioxide + NADH + Hydrogen Iondetails
  Enzyme Details
9. Long-chain specific acyl-CoA dehydrogenase, mitochondrial
General function:
Involved in acyl-CoA dehydrogenase activity
Specific function:
Not Available
Gene Name:
ACADL
Uniprot ID:
P28330  
Molecular weight:
47655.275
  Enzyme Details
10. Short-chain specific acyl-CoA dehydrogenase, mitochondrial
General function:
Involved in acyl-CoA dehydrogenase activity
Specific function:
Not Available
Gene Name:
ACADS
Uniprot ID:
P16219  
Molecular weight:
44296.705
Transporters
  Enzyme Details
1. Long-chain fatty acid transport protein 1
General function:
Lipid transport and metabolism
Specific function:
Involved in translocation of long-chain fatty acids (LFCA) across the plasma membrane. The LFCA import appears to be hormone-regulated in a tissue-specific manner. In adipocytes, but not myocytes, insulin induces a rapid translocation of FATP1 from intracellular compartments to the plasma membrane, paralleled by increased LFCA uptake. May act directly as a bona fide transporter, or alternatively, in a cytoplasmic or membrane- associated multimeric protein complex to trap and draw fatty acids towards accumulation. Plays a pivotal role in regulating available LFCA substrates from exogenous sources in tissues undergoing high levels of beta-oxidation or triglyceride synthesis. May be involved in regulation of cholesterol metabolism. Has acyl-CoA ligase activity for long-chain and very-long-chain fatty acids
Gene Name:
SLC27A1
Uniprot ID:
Q6PCB7  
Molecular weight:
71107.5
  Only showing the first  10 proteins. There  are 122 proteins in total. 
Show all enzymes and transporters