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Showing metabocard for Docosanoyl-CoA (HMDB0012930)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-07-25 00:10:04 UTC
Update Date2022-03-07 02:51:27 UTC
HMDB IDHMDB0012930
Secondary Accession Numbers
  • HMDB12930
Metabolite Identification
Common NameDocosanoyl-CoA
DescriptionDocosanoyl-CoA is an acyl-CoA with the C-22 fatty acid Acyl chain moiety. Acyl-CoA (or formyl-CoA) is a coenzyme involved in the metabolism of fatty acids. It is a temporary compound formed when coenzyme A (CoA) attaches to the end of a long-chain fatty acid, inside living cells. The CoA is then removed from the chain, carrying two carbons from the chain with it, forming acetyl-CoA. This is then used in the citric acid cycle to start a chain of reactions, eventually forming many adenosine triphosphates. To be oxidatively degraded, a fatty acid must first be activated in a two-step reaction catalyzed by acyl-CoA synthetase. First, the fatty acid displaces the diphosphate group of ATP, then coenzyme A (HSCoA) displaces the AMP group to form an Acyl-CoA. The acyladenylate product of the first step has a large free energy of hydrolysis and conserves the free energy of the cleaved phosphoanhydride bond in ATP. The second step, transfer of the acyl group to CoA (the same molecule that carries acetyl groups as acetyl-CoA), conserves free energy in the formation of a thioester bond. Consequently, the overall reaction Fatty acid + CoA + ATP <=> Acyl-CoA + AMP + PPi has a free energy change near zero. Subsequent hydrolysis of the product PPi (by the enzyme inorganic pyrophosphatase) is highly exergonic, and this reaction makes the formation of acyl-CoA spontaneous and irreversible. Fatty acids are activated in the cytosol, but oxidation occurs in the mitochondria. Because there is no transport protein for CoA adducts, acyl groups must enter the mitochondria via a shuttle system involving the small molecule carnitine.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012930 (Docosanoyl-CoA)

  Mrv1652309042000362D          

 71 73  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0012930 (Docosanoyl-CoA)

HMDB0012930
     RDKit          3D
Docosanoyl-CoA
149151  0  0  0  0  0  0  0  0999 V2000
   17.7008    1.2493   -2.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3202    0.1197   -1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9232    0.5928   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9257    1.2324    0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8349    0.2590    1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8579    0.9031    2.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1224    2.0679    1.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2629    2.0096    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0632    1.1441    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7922    0.1487   -2.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1153   -0.1581   -0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.4260    1.2171    2.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0012930 (Docosanoyl-CoA)

  Mrv1652309042000362D          

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 51 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 54 49  1  0  0  0  0
 62 58  1  0  0  0  0
 66 61  1  0  0  0  0
 68 42  1  0  0  0  0
 69 45  1  0  0  0  0
 70 56  1  0  0  0  0
 71 56  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012930

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C43H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h30-32,36-38,42,53-54H,4-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)

> <INCHI_KEY>
NDDZLVOCGALPLR-UHFFFAOYSA-N

> <FORMULA>
C43H78N7O17P3S

> <MOLECULAR_WEIGHT>
1090.11

> <EXACT_MASS>
1089.438776248

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
149

> <JCHEM_AVERAGE_POLARIZABILITY>
114.62644944911558

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(docosanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
3.2657213688520415

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.900120734776186

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398175

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.63

> <JCHEM_REFRACTIVITY>
264.2539

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-(docosanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0012930 (Docosanoyl-CoA)

HMDB0012930
     RDKit          3D
Docosanoyl-CoA
149151  0  0  0  0  0  0  0  0999 V2000
   17.7008    1.2493   -2.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3202    0.1197   -1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9232    0.5928   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9257    1.2324    0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8349    0.2590    1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8579    0.9031    2.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1224    2.0679    1.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2629    2.0096    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0632    1.1441    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3518   -0.2990    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1027   -1.1891    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1724   -0.9138    1.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9789   -1.7896    1.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1490   -1.6502    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6292   -0.2730    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7437   -0.1273   -1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5792   -1.0153   -0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5527   -1.0633   -1.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7922    0.1487   -2.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549    0.8141   -1.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1153   -0.1581   -0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417    0.6166    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1715    1.7767    0.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0518   -0.1600    2.1287 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045   -1.8616    2.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290   -2.7191    1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078   -2.9089    1.7042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6079   -1.9782    1.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5074   -0.7722    1.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9412   -2.4267    2.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957   -1.3225    2.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2824   -0.6269    1.4472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283   -1.3077    0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1432   -2.5371    0.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3678   -0.6304   -0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6653   -1.5864   -1.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6134    0.1913   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3192    1.2498    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6934   -0.7745   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2263    0.8148   -1.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3538    1.5147   -1.3311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2146    2.2628   -2.5457 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.8160    3.7189   -2.6177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8929    1.6048   -4.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8713    2.2057   -2.1910 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1986    1.2314   -0.8769 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.7031   -0.2010   -1.0925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3741    1.7922    0.5197 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8355    1.2448   -0.4686 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4623    0.1695   -1.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9317    0.0913   -0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6762    1.1703   -1.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6133    1.4330   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9842    1.3593   -0.5967 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0273    1.3107    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1696    1.2485   -0.4536 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8776    1.2554   -1.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6648    1.2102   -2.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0835    1.1367   -2.7856 N   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0167    1.2380   -4.0774 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6784    1.3055   -4.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8798    1.3513   -3.0384 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4822    1.3266   -1.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4291    0.5325    1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4260    1.2171    2.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1174   -0.1526    0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1499   -1.5242    1.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8784   -1.9206    2.0608 P   0  0  0  0  0  5  0  0  0  0  0  0
  -13.4176   -2.7450    3.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1242   -0.5527    2.7082 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6681   -2.7972    1.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9265    1.7928   -1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5307    1.9384   -2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2339    0.8075   -3.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1049   -0.3363   -1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5825   -0.6779   -1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8077    1.2424   -0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2802   -0.3357    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5185    2.1142    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4637    1.5912    1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3215   -0.5781    1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3332   -0.1799    0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6029    1.3686    3.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3570    0.1442    2.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4482    2.4082    2.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8231    2.9826    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8455    1.7788   -0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8645    3.0792    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3015    1.4678    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5898    1.3209   -0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0392   -0.6468   -0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7457   -0.5237    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4790   -2.2278    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6127   -0.9610   -0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8542    0.1609    1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6756   -1.0900    2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3385   -1.5358    2.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3074   -2.8672    1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3120   -2.4024    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6617   -1.9606   -0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9228   -0.0684    1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3831    0.5153    0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5250    0.9539   -1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4043   -0.3655   -1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1182   -0.9048    0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9981   -2.0779   -0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529   -1.4973   -2.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7860   -1.8356   -1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    0.9059   -2.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0075   -0.1660   -3.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3796    1.5833   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6848    1.3767   -0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451   -0.9931   -0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611   -0.4551   -1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705   -1.9110    1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6388   -2.2417    3.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848   -3.6755    1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662   -2.2704    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -3.9428    1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3359   -3.1792    1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7262   -3.0144    3.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100   -1.6436    3.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3945   -0.6055    3.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0251    0.3960    1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5600   -0.0015   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3996   -2.1214   -1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3440    0.7949    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1499    2.0202    0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4236    1.8453    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1918   -1.2828   -0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4736   -0.1927    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2335   -1.5511    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4197    0.1238   -2.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5171    1.6125   -2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3076    0.7312   -4.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7140    1.2317    1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4109    0.3164   -2.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0108   -0.8066   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3506   -0.8165   -1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4389    2.4916    0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0102    1.3177    1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
  -21.5297    0.5070   -2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7243    1.7087   -3.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2144    1.3245   -5.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2103   -0.2634    1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1437    0.5763    2.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2834    0.3258    1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0750   -0.6056    3.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9392   -2.1741    0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 42 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 46 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 58 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  2  0
 53 64  1  0
 64 65  1  0
 64 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 68 70  1  0
 68 71  1  0
 66 51  1  0
 63 54  1  0
 63 57  1  0
  1 72  1  0
  1 73  1  0
  1 74  1  0
  2 75  1  0
  2 76  1  0
  3 77  1  0
  3 78  1  0
  4 79  1  0
  4 80  1  0
  5 81  1  0
  5 82  1  0
  6 83  1  0
  6 84  1  0
  7 85  1  0
  7 86  1  0
  8 87  1  0
  8 88  1  0
  9 89  1  0
  9 90  1  0
 10 91  1  0
 10 92  1  0
 11 93  1  0
 11 94  1  0
 12 95  1  0
 12 96  1  0
 13 97  1  0
 13 98  1  0
 14 99  1  0
 14100  1  0
 15101  1  0
 15102  1  0
 16103  1  0
 16104  1  0
 17105  1  0
 17106  1  0
 18107  1  0
 18108  1  0
 19109  1  0
 19110  1  0
 20111  1  0
 20112  1  0
 21113  1  0
 21114  1  0
 25115  1  0
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 27119  1  0
 30120  1  0
 30121  1  0
 31122  1  0
 31123  1  0
 32124  1  0
 35125  1  0
 36126  1  0
 38127  1  0
 38128  1  0
 38129  1  0
 39130  1  0
 39131  1  0
 39132  1  0
 40133  1  0
 40134  1  0
 44135  1  0
 48136  1  0
 50137  1  0
 50138  1  0
 51139  1  0
 53140  1  0
 55141  1  0
 59142  1  0
 59143  1  0
 61144  1  0
 64145  1  0
 65146  1  0
 66147  1  0
 70148  1  0
 71149  1  0
M  END
Download

PDB for HMDB0012930 (Docosanoyl-CoA)

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0     -55.848  16.646   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -54.515  15.876   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -53.181  16.646   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -51.847  15.876   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -50.513  16.646   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -49.180  15.876   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -47.846  16.646   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -46.512  15.876   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -45.179  16.646   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -43.845  15.876   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -42.511  16.646   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -41.178  15.876   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -39.844  16.646   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -38.510  15.876   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -37.177  16.646   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -35.843  15.876   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -34.509  16.646   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -33.176  15.876   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -31.842  16.646   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -30.508  15.876   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -29.175  16.646   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -27.841  15.876   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -27.841  14.336   0.000  0.00  0.00           O+0
HETATM   24  S   UNK     0     -26.507  16.646   0.000  0.00  0.00           S+0
HETATM   25  C   UNK     0     -25.173  15.876   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -23.840  16.646   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0     -22.506  15.876   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0     -21.172  16.646   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -21.172  18.186   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -19.839  15.876   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -18.505  16.646   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0     -17.171  15.876   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0     -15.838  16.646   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -15.838  18.186   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -14.504  15.876   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -14.504  14.336   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -13.170  16.646   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -12.400  15.313   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -13.940  17.980   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -11.837  17.416   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -10.503  16.646   0.000  0.00  0.00           O+0
HETATM   42  P   UNK     0      -9.169  17.416   0.000  0.00  0.00           P+0
HETATM   43  O   UNK     0      -8.399  16.083   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -7.836  18.186   0.000  0.00  0.00           O+0
HETATM   45  P   UNK     0      -6.502  17.416   0.000  0.00  0.00           P+0
HETATM   46  O   UNK     0      -7.272  16.083   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -5.168  16.646   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -3.835  17.416   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.501  16.646   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.094  17.273   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -0.064  16.128   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.834  14.795   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -0.207  13.388   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -2.340  15.115   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -3.485  14.084   0.000  0.00  0.00           O+0
HETATM   56  P   UNK     0      -4.949  14.560   0.000  0.00  0.00           P+0
HETATM   57  O   UNK     0      -4.473  16.025   0.000  0.00  0.00           O+0
HETATM   58  N   UNK     0       1.468  16.289   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0       2.498  15.145   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0       3.905  15.771   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0       3.744  17.303   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       2.238  17.623   0.000  0.00  0.00           C+0
HETATM   63  N   UNK     0       1.762  19.088   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0       2.793  20.232   0.000  0.00  0.00           C+0
HETATM   65  N   UNK     0       4.299  19.912   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0       4.775  18.447   0.000  0.00  0.00           C+0
HETATM   67  N   UNK     0       6.281  18.127   0.000  0.00  0.00           N+0
HETATM   68  O   UNK     0      -9.939  18.750   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -5.732  18.750   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -5.425  13.096   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -6.414  15.036   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44   68                                             
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   47   69                                             
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   58                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   49                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   70   71                                             
CONECT   57   56                                                            
CONECT   58   51   59   62                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   66                                                  
CONECT   62   61   63   58                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67   61                                                  
CONECT   67   66                                                            
CONECT   68   42                                                            
CONECT   69   45                                                            
CONECT   70   56                                                            
CONECT   71   56                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  146    0
END
Download

3D PDB for HMDB0012930 (Docosanoyl-CoA)

COMPND    HMDB0012930
HETATM    1  C1  UNL     1      17.701   1.249  -2.124  1.00  0.00           C  
HETATM    2  C2  UNL     1      18.320   0.120  -1.330  1.00  0.00           C  
HETATM    3  C3  UNL     1      18.923   0.593  -0.051  1.00  0.00           C  
HETATM    4  C4  UNL     1      17.926   1.232   0.878  1.00  0.00           C  
HETATM    5  C5  UNL     1      16.835   0.259   1.276  1.00  0.00           C  
HETATM    6  C6  UNL     1      15.858   0.903   2.236  1.00  0.00           C  
HETATM    7  C7  UNL     1      15.122   2.068   1.733  1.00  0.00           C  
HETATM    8  C8  UNL     1      14.263   2.010   0.552  1.00  0.00           C  
HETATM    9  C9  UNL     1      13.063   1.144   0.499  1.00  0.00           C  
HETATM   10  C10 UNL     1      13.352  -0.299   0.584  1.00  0.00           C  
HETATM   11  C11 UNL     1      12.103  -1.189   0.509  1.00  0.00           C  
HETATM   12  C12 UNL     1      11.172  -0.914   1.641  1.00  0.00           C  
HETATM   13  C13 UNL     1       9.979  -1.790   1.621  1.00  0.00           C  
HETATM   14  C14 UNL     1       9.149  -1.650   0.398  1.00  0.00           C  
HETATM   15  C15 UNL     1       8.629  -0.273   0.216  1.00  0.00           C  
HETATM   16  C16 UNL     1       7.744  -0.127  -1.026  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.579  -1.015  -0.898  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.553  -1.063  -1.937  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.792   0.149  -2.297  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.055   0.814  -1.178  1.00  0.00           C  
HETATM   21  C21 UNL     1       3.115  -0.158  -0.489  1.00  0.00           C  
HETATM   22  C22 UNL     1       2.442   0.617   0.580  1.00  0.00           C  
HETATM   23  O1  UNL     1       2.171   1.777   0.387  1.00  0.00           O  
HETATM   24  S1  UNL     1       2.052  -0.160   2.129  1.00  0.00           S  
HETATM   25  C23 UNL     1       2.605  -1.862   2.103  1.00  0.00           C  
HETATM   26  C24 UNL     1       1.729  -2.719   1.241  1.00  0.00           C  
HETATM   27  N1  UNL     1       0.408  -2.909   1.704  1.00  0.00           N  
HETATM   28  C25 UNL     1      -0.608  -1.978   1.894  1.00  0.00           C  
HETATM   29  O2  UNL     1      -0.507  -0.772   1.649  1.00  0.00           O  
HETATM   30  C26 UNL     1      -1.941  -2.427   2.444  1.00  0.00           C  
HETATM   31  C27 UNL     1      -2.896  -1.323   2.666  1.00  0.00           C  
HETATM   32  N2  UNL     1      -3.282  -0.627   1.447  1.00  0.00           N  
HETATM   33  C28 UNL     1      -3.928  -1.308   0.389  1.00  0.00           C  
HETATM   34  O3  UNL     1      -4.143  -2.537   0.496  1.00  0.00           O  
HETATM   35  C29 UNL     1      -4.368  -0.630  -0.843  1.00  0.00           C  
HETATM   36  O4  UNL     1      -4.665  -1.586  -1.837  1.00  0.00           O  
HETATM   37  C30 UNL     1      -5.613   0.191  -0.565  1.00  0.00           C  
HETATM   38  C31 UNL     1      -5.319   1.250   0.460  1.00  0.00           C  
HETATM   39  C32 UNL     1      -6.693  -0.774  -0.013  1.00  0.00           C  
HETATM   40  C33 UNL     1      -6.226   0.815  -1.776  1.00  0.00           C  
HETATM   41  O5  UNL     1      -7.354   1.515  -1.331  1.00  0.00           O  
HETATM   42  P1  UNL     1      -8.215   2.263  -2.546  1.00  0.00           P  
HETATM   43  O6  UNL     1      -7.816   3.719  -2.618  1.00  0.00           O  
HETATM   44  O7  UNL     1      -7.893   1.605  -4.069  1.00  0.00           O  
HETATM   45  O8  UNL     1      -9.871   2.206  -2.191  1.00  0.00           O  
HETATM   46  P2  UNL     1     -10.199   1.231  -0.877  1.00  0.00           P  
HETATM   47  O9  UNL     1      -9.703  -0.201  -1.093  1.00  0.00           O  
HETATM   48  O10 UNL     1      -9.374   1.792   0.520  1.00  0.00           O  
HETATM   49  O11 UNL     1     -11.835   1.245  -0.469  1.00  0.00           O  
HETATM   50  C34 UNL     1     -12.462   0.170  -1.056  1.00  0.00           C  
HETATM   51  C35 UNL     1     -13.932   0.091  -0.700  1.00  0.00           C  
HETATM   52  O12 UNL     1     -14.676   1.170  -1.067  1.00  0.00           O  
HETATM   53  C36 UNL     1     -15.613   1.433  -0.116  1.00  0.00           C  
HETATM   54  N3  UNL     1     -16.984   1.359  -0.597  1.00  0.00           N  
HETATM   55  C37 UNL     1     -18.027   1.311   0.258  1.00  0.00           C  
HETATM   56  N4  UNL     1     -19.170   1.248  -0.454  1.00  0.00           N  
HETATM   57  C38 UNL     1     -18.878   1.255  -1.762  1.00  0.00           C  
HETATM   58  C39 UNL     1     -19.665   1.210  -2.900  1.00  0.00           C  
HETATM   59  N5  UNL     1     -21.083   1.137  -2.786  1.00  0.00           N  
HETATM   60  N6  UNL     1     -19.017   1.238  -4.077  1.00  0.00           N  
HETATM   61  C40 UNL     1     -17.678   1.305  -4.145  1.00  0.00           C  
HETATM   62  N7  UNL     1     -16.880   1.351  -3.038  1.00  0.00           N  
HETATM   63  C41 UNL     1     -17.482   1.327  -1.826  1.00  0.00           C  
HETATM   64  C42 UNL     1     -15.429   0.533   1.055  1.00  0.00           C  
HETATM   65  O13 UNL     1     -15.426   1.217   2.269  1.00  0.00           O  
HETATM   66  C43 UNL     1     -14.117  -0.153   0.788  1.00  0.00           C  
HETATM   67  O14 UNL     1     -14.150  -1.524   1.054  1.00  0.00           O  
HETATM   68  P3  UNL     1     -12.878  -1.921   2.061  1.00  0.00           P  
HETATM   69  O15 UNL     1     -13.418  -2.745   3.216  1.00  0.00           O  
HETATM   70  O16 UNL     1     -12.124  -0.553   2.708  1.00  0.00           O  
HETATM   71  O17 UNL     1     -11.668  -2.797   1.240  1.00  0.00           O  
HETATM   72  H1  UNL     1      16.926   1.793  -1.572  1.00  0.00           H  
HETATM   73  H2  UNL     1      18.531   1.938  -2.430  1.00  0.00           H  
HETATM   74  H3  UNL     1      17.234   0.808  -3.027  1.00  0.00           H  
HETATM   75  H4  UNL     1      19.105  -0.336  -1.975  1.00  0.00           H  
HETATM   76  H5  UNL     1      17.583  -0.678  -1.137  1.00  0.00           H  
HETATM   77  H6  UNL     1      19.808   1.242  -0.196  1.00  0.00           H  
HETATM   78  H7  UNL     1      19.280  -0.336   0.489  1.00  0.00           H  
HETATM   79  H8  UNL     1      17.519   2.114   0.349  1.00  0.00           H  
HETATM   80  H9  UNL     1      18.464   1.591   1.777  1.00  0.00           H  
HETATM   81  H10 UNL     1      17.322  -0.578   1.823  1.00  0.00           H  
HETATM   82  H11 UNL     1      16.333  -0.180   0.394  1.00  0.00           H  
HETATM   83  H12 UNL     1      16.603   1.369   3.029  1.00  0.00           H  
HETATM   84  H13 UNL     1      15.357   0.144   2.823  1.00  0.00           H  
HETATM   85  H14 UNL     1      14.448   2.408   2.607  1.00  0.00           H  
HETATM   86  H15 UNL     1      15.823   2.983   1.684  1.00  0.00           H  
HETATM   87  H16 UNL     1      14.846   1.779  -0.400  1.00  0.00           H  
HETATM   88  H17 UNL     1      13.865   3.079   0.389  1.00  0.00           H  
HETATM   89  H18 UNL     1      12.302   1.468   1.277  1.00  0.00           H  
HETATM   90  H19 UNL     1      12.590   1.321  -0.519  1.00  0.00           H  
HETATM   91  H20 UNL     1      14.039  -0.647  -0.204  1.00  0.00           H  
HETATM   92  H21 UNL     1      13.746  -0.524   1.605  1.00  0.00           H  
HETATM   93  H22 UNL     1      12.479  -2.228   0.598  1.00  0.00           H  
HETATM   94  H23 UNL     1      11.613  -0.961  -0.441  1.00  0.00           H  
HETATM   95  H24 UNL     1      10.854   0.161   1.591  1.00  0.00           H  
HETATM   96  H25 UNL     1      11.676  -1.090   2.646  1.00  0.00           H  
HETATM   97  H26 UNL     1       9.339  -1.536   2.499  1.00  0.00           H  
HETATM   98  H27 UNL     1      10.307  -2.867   1.687  1.00  0.00           H  
HETATM   99  H28 UNL     1       8.312  -2.402   0.521  1.00  0.00           H  
HETATM  100  H29 UNL     1       9.662  -1.961  -0.536  1.00  0.00           H  
HETATM  101  H30 UNL     1       7.923  -0.068   1.072  1.00  0.00           H  
HETATM  102  H31 UNL     1       9.383   0.515   0.264  1.00  0.00           H  
HETATM  103  H32 UNL     1       7.525   0.954  -1.095  1.00  0.00           H  
HETATM  104  H33 UNL     1       8.404  -0.365  -1.883  1.00  0.00           H  
HETATM  105  H34 UNL     1       6.118  -0.905   0.129  1.00  0.00           H  
HETATM  106  H35 UNL     1       6.998  -2.078  -0.839  1.00  0.00           H  
HETATM  107  H36 UNL     1       5.953  -1.497  -2.889  1.00  0.00           H  
HETATM  108  H37 UNL     1       4.786  -1.836  -1.617  1.00  0.00           H  
HETATM  109  H38 UNL     1       5.390   0.906  -2.866  1.00  0.00           H  
HETATM  110  H39 UNL     1       4.008  -0.166  -3.050  1.00  0.00           H  
HETATM  111  H40 UNL     1       3.380   1.583  -1.663  1.00  0.00           H  
HETATM  112  H41 UNL     1       4.685   1.377  -0.492  1.00  0.00           H  
HETATM  113  H42 UNL     1       3.645  -0.993  -0.033  1.00  0.00           H  
HETATM  114  H43 UNL     1       2.361  -0.455  -1.247  1.00  0.00           H  
HETATM  115  H44 UNL     1       3.671  -1.911   1.737  1.00  0.00           H  
HETATM  116  H45 UNL     1       2.639  -2.242   3.160  1.00  0.00           H  
HETATM  117  H46 UNL     1       2.285  -3.675   1.074  1.00  0.00           H  
HETATM  118  H47 UNL     1       1.666  -2.270   0.197  1.00  0.00           H  
HETATM  119  H48 UNL     1       0.158  -3.943   1.945  1.00  0.00           H  
HETATM  120  H49 UNL     1      -2.336  -3.179   1.742  1.00  0.00           H  
HETATM  121  H50 UNL     1      -1.726  -3.014   3.386  1.00  0.00           H  
HETATM  122  H51 UNL     1      -3.810  -1.644   3.227  1.00  0.00           H  
HETATM  123  H52 UNL     1      -2.395  -0.605   3.389  1.00  0.00           H  
HETATM  124  H53 UNL     1      -3.025   0.396   1.424  1.00  0.00           H  
HETATM  125  H54 UNL     1      -3.560  -0.001  -1.226  1.00  0.00           H  
HETATM  126  H55 UNL     1      -5.400  -2.121  -1.491  1.00  0.00           H  
HETATM  127  H56 UNL     1      -5.344   0.795   1.461  1.00  0.00           H  
HETATM  128  H57 UNL     1      -6.150   2.020   0.493  1.00  0.00           H  
HETATM  129  H58 UNL     1      -4.424   1.845   0.222  1.00  0.00           H  
HETATM  130  H59 UNL     1      -7.192  -1.283  -0.871  1.00  0.00           H  
HETATM  131  H60 UNL     1      -7.474  -0.193   0.503  1.00  0.00           H  
HETATM  132  H61 UNL     1      -6.234  -1.551   0.608  1.00  0.00           H  
HETATM  133  H62 UNL     1      -6.420   0.124  -2.599  1.00  0.00           H  
HETATM  134  H63 UNL     1      -5.517   1.612  -2.129  1.00  0.00           H  
HETATM  135  H64 UNL     1      -8.308   0.731  -4.215  1.00  0.00           H  
HETATM  136  H65 UNL     1      -9.714   1.232   1.265  1.00  0.00           H  
HETATM  137  H66 UNL     1     -12.411   0.316  -2.172  1.00  0.00           H  
HETATM  138  H67 UNL     1     -12.011  -0.807  -0.858  1.00  0.00           H  
HETATM  139  H68 UNL     1     -14.351  -0.816  -1.195  1.00  0.00           H  
HETATM  140  H69 UNL     1     -15.439   2.492   0.238  1.00  0.00           H  
HETATM  141  H70 UNL     1     -18.010   1.318   1.344  1.00  0.00           H  
HETATM  142  H71 UNL     1     -21.530   0.507  -2.094  1.00  0.00           H  
HETATM  143  H72 UNL     1     -21.724   1.709  -3.389  1.00  0.00           H  
HETATM  144  H73 UNL     1     -17.214   1.324  -5.128  1.00  0.00           H  
HETATM  145  H74 UNL     1     -16.210  -0.263   1.037  1.00  0.00           H  
HETATM  146  H75 UNL     1     -15.144   0.576   2.963  1.00  0.00           H  
HETATM  147  H76 UNL     1     -13.283   0.326   1.358  1.00  0.00           H  
HETATM  148  H77 UNL     1     -12.075  -0.606   3.703  1.00  0.00           H  
HETATM  149  H78 UNL     1     -10.939  -2.174   0.934  1.00  0.00           H  
CONECT    1    2   72   73   74
CONECT    2    3   75   76
CONECT    3    4   77   78
CONECT    4    5   79   80
CONECT    5    6   81   82
CONECT    6    7   83   84
CONECT    7    8   85   86
CONECT    8    9   87   88
CONECT    9   10   89   90
CONECT   10   11   91   92
CONECT   11   12   93   94
CONECT   12   13   95   96
CONECT   13   14   97   98
CONECT   14   15   99  100
CONECT   15   16  101  102
CONECT   16   17  103  104
CONECT   17   18  105  106
CONECT   18   19  107  108
CONECT   19   20  109  110
CONECT   20   21  111  112
CONECT   21   22  113  114
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26  115  116
CONECT   26   27  117  118
CONECT   27   28  119
CONECT   28   29   29   30
CONECT   30   31  120  121
CONECT   31   32  122  123
CONECT   32   33  124
CONECT   33   34   34   35
CONECT   35   36   37  125
CONECT   36  126
CONECT   37   38   39   40
CONECT   38  127  128  129
CONECT   39  130  131  132
CONECT   40   41  133  134
CONECT   41   42
CONECT   42   43   43   44   45
CONECT   44  135
CONECT   45   46
CONECT   46   47   47   48   49
CONECT   48  136
CONECT   49   50
CONECT   50   51  137  138
CONECT   51   52   66  139
CONECT   52   53
CONECT   53   54   64  140
CONECT   54   55   63
CONECT   55   56   56  141
CONECT   56   57
CONECT   57   58   58   63
CONECT   58   59   60
CONECT   59  142  143
CONECT   60   61   61
CONECT   61   62  144
CONECT   62   63   63
CONECT   64   65   66  145
CONECT   65  146
CONECT   66   67  147
CONECT   67   68
CONECT   68   69   69   70   71
CONECT   70  148
CONECT   71  149
END
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SMILES for HMDB0012930 (Docosanoyl-CoA)

CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
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INCHI for HMDB0012930 (Docosanoyl-CoA)

InChI=1S/C43H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h30-32,36-38,42,53-54H,4-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Behenoyl-CoAHMDB
Behenoyl-coenzyme AHMDB
Chemical FormulaC43H78N7O17P3S
Average Molecular Weight1090.11
Monoisotopic Molecular Weight1089.438776248
IUPAC Name{[5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(docosanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
Traditional Name[5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-(docosanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
InChI Identifier
InChI=1S/C43H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h30-32,36-38,42,53-54H,4-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)
InChI KeyNDDZLVOCGALPLR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as very long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a very long aliphatic chain of 22 carbon atoms or more.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentVery long-chain fatty acyl 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
  • Purine
  • Imidazopyrimidine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Imidolactam
  • Alkyl phosphate
  • Organic phosphoric acid derivative
  • N-substituted imidazole
  • Monosaccharide
  • Pyrimidine
  • Phosphoric acid ester
  • Oxolane
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Amino acid or derivatives
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Secondary alcohol
  • Organoheterocyclic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Sulfenyl compound
  • Organic 1,3-dipolar compound
  • Thiocarboxylic acid or derivatives
  • Azacycle
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Oxacycle
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Carbonyl group
  • Primary amine
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organosulfur compound
  • Amine
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Docosanoyl-CoA 10V, Positive-QTOFsplash10-000i-4901220100-ad430b543fc1cc3c9d1c2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Docosanoyl-CoA 20V, Positive-QTOFsplash10-000i-1901340000-36d071c4e3f230a578232019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Docosanoyl-CoA 40V, Positive-QTOFsplash10-000i-1900010000-ebb26a1d3ef41618acad2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Docosanoyl-CoA 10V, Negative-QTOFsplash10-00v0-9615240500-17e4235039f190ce32d32019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Docosanoyl-CoA 20V, Negative-QTOFsplash10-001i-5902220100-09ac1e3e39670fff85a32019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Docosanoyl-CoA 40V, Negative-QTOFsplash10-057i-5900100000-dd56c2d9e9d82a3d3e212019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Docosanoyl-CoA 10V, Positive-QTOFsplash10-0006-9000000000-937c9f6c24c43db1e4312021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Docosanoyl-CoA 20V, Positive-QTOFsplash10-000i-9800100415-8f6041d6075a75e901d32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Docosanoyl-CoA 40V, Positive-QTOFsplash10-001i-0000390000-b579264e92d1412582102021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Docosanoyl-CoA 10V, Negative-QTOFsplash10-000i-9000000000-97b2abe320fd4ab2ff9b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Docosanoyl-CoA 20V, Negative-QTOFsplash10-000i-9001201300-c011a19f1678d65394272021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Docosanoyl-CoA 40V, Negative-QTOFsplash10-004j-9101200200-3f7fec23cf270a784a232021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029210
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74346883
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDDOCOSCOA
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details
1. Acyl-coenzyme A thioesterase 8
General function:
Involved in acyl-CoA thioesterase activity
Specific function:
Acyl-CoA thioesterases are a group of enzymes that catalyze the hydrolysis of acyl-CoAs to the free fatty acid and coenzyme A (CoASH), providing the potential to regulate intracellular levels of acyl-CoAs, free fatty acids and CoASH. May mediate Nef-induced down-regulation of CD4. Major thioesterase in peroxisomes. Competes with BAAT (Bile acid CoA: amino acid N-acyltransferase) for bile acid-CoA substrate (such as chenodeoxycholoyl-CoA). Shows a preference for medium-length fatty acyl-CoAs (By similarity). May be involved in the metabolic regulation of peroxisome proliferation.
Gene Name:
ACOT8
Uniprot ID:
O14734
Molecular weight:
35914.02
Enzyme Details
2. Lysyl oxidase homolog 2
General function:
Involved in copper ion binding
Specific function:
Mediates the post-translational oxidative deamination of lysine residues on target proteins leading to the formation of deaminated lysine (allysine). When secreted in extracellular matrix, promotes cross-linking of extracellular matrix proteins by mediating oxidative deamination of peptidyl lysine residues in precursors to fibrous collagen and elastin. Acts as a regulator of sprouting angiogenesis, probably via collagen IV scaffolding. When nuclear, acts as a transcription corepressor and specifically mediates deamination of trimethylated 'Lys-4' of histone H3 (H3K4me3), a specific tag for epigenetic transcriptional activation. Involved in epithelial to mesenchymal transition (EMT) via interaction with SNAI1 and participates in repression of E-cadherin, probably by mediating deamination of histone H3. Also involved in E-cadherin repression following hypoxia, a hallmark of epithelial to mesenchymal transition believed to amplify tumor aggressiveness, suggesting that it may play a role in tumor progression. Acts as a regulator of chondrocyte differentiation, probably by regulating expression of factors that control chondrocyte differentiation.
Gene Name:
LOXL2
Uniprot ID:
Q9Y4K0
Molecular weight:
86724.305
Enzyme Details
3. Cyclin-dependent kinase 2-interacting protein
General function:
Involved in cell cycle
Specific function:
Interacts with the components of the replication complex and 2 kinases, CDK2 and CDC7, thereby providing a functional and physical link between CDK2 and CDC7 during firing of the origins of replication. Regulates ATR-mediated checkpoint signaling
Gene Name:
CINP
Uniprot ID:
Q9BW66
Molecular weight:
24323.6
Enzyme Details
4. HIRA-interacting protein 3
General function:
Translation, ribosomal structure and biogenesis
Specific function:
May play a role in chromatin function and histone metabolism via its interaction with HIRA and histones
Gene Name:
HIRIP3
Uniprot ID:
Q9BW71
Molecular weight:
61956.5
Enzyme Details
5. Putative acyl-coenzyme A thioesterase 6
General function:
Involved in carboxylesterase activity
Specific function:
Not Available
Gene Name:
ACOT6
Uniprot ID:
Q3I5F7
Molecular weight:
22990.5