You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.

Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (8) Show 8 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-08-13 07:44:28 UTC

Update Date

2021-09-14 15:43:34 UTC

HMDB ID

HMDB0003935

Secondary Accession Numbers

HMDB0006527
HMDB03935
HMDB06527

Metabolite Identification

Common Name

3-Oxotetradecanoyl-CoA

Description

3-Oxotetradecanoyl-CoA is a product of the peroxisomal beta oxidation of hexadenoic acid by the enzyme acyl-CoA oxidase which results in long-chain 3-oxoacyl-CoA-esters. (PMID: 7548202 ). Myristoyl-CoA:protein N-myristoyltransferase (E.C. 2.3.1.97) is a eukaryotic enzyme that catalyzes the transfer of myristate (C14:O) from myristoyl-CoA to the amino nitrogen of glycine. This covalent protein modification occurs cotranslationally, is apparently irreversible, and affects proteins with diverse functions. (PMID: 2818568 ).

Structure

MOL SDF 3D SDF PDB 3D PDB SMILES InChI

            
  Mrv1652308111921392D          

 64 66  0  0  1  0            999 V2000
   30.1517   -9.1181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.4843   -8.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8968   -9.9027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.8168   -9.1181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0718   -9.9027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.3817  -10.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4060  -13.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1488  -13.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6915  -13.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9771  -13.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2626  -13.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7199  -11.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9771  -12.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7199  -11.0966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2910  -11.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0054  -10.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4344   -9.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3074   -8.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7199   -9.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1324   -8.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0054   -9.8590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2909   -9.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1488   -9.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7988   -9.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4488   -9.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9738   -8.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9738  -10.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6238   -8.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6238  -10.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9738   -9.4465    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.6238   -9.4465    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.0322   -8.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5868  -10.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7618  -11.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4118  -11.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5868  -11.3952    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.5868  -12.2202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9363   -8.8632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.5495   -9.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2719   -8.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2639   -9.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5495  -10.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0924   -8.1957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.9784   -9.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2640  -10.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9784  -10.2401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.6928   -9.0025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8633  -13.1591    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.5778  -14.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5778  -13.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2922  -13.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0067  -14.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0067  -13.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7212  -13.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4356  -13.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1501  -13.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8645  -13.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5790  -13.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2935  -13.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0080  -13.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4368  -13.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7224  -13.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1513  -13.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8657  -13.1591    0.0000 C   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 50  1  0  0  0  0
 50 49  2  0  0  0  0
 50 51  1  0  0  0  0
 51 53  1  0  0  0  0
 53 52  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 62 61  1  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 60 62  1  0  0  0  0
M  END

            
  Mrv1652308111921392D          

 64 66  0  0  1  0            999 V2000
   30.1517   -9.1181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.4843   -8.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8968   -9.9027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.8168   -9.1181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0718   -9.9027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.3817  -10.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4060  -13.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1488  -13.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6915  -13.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9771  -13.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2626  -13.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7199  -11.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9771  -12.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7199  -11.0966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2910  -11.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0054  -10.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4344   -9.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3074   -8.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7199   -9.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1324   -8.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0054   -9.8590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2909   -9.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1488   -9.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7988   -9.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4488   -9.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9738   -8.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9738  -10.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6238   -8.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6238  -10.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9738   -9.4465    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.6238   -9.4465    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.0322   -8.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5868  -10.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7618  -11.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4118  -11.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5868  -11.3952    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.5868  -12.2202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9363   -8.8632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.5495   -9.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2719   -8.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2639   -9.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5495  -10.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0924   -8.1957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.9784   -9.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2640  -10.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9784  -10.2401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.6928   -9.0025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8633  -13.1591    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.5778  -14.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5778  -13.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2922  -13.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0067  -14.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0067  -13.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7212  -13.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4356  -13.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1501  -13.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8645  -13.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5790  -13.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2935  -13.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0080  -13.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4368  -13.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7224  -13.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1513  -13.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8657  -13.1591    0.0000 C   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 50  1  0  0  0  0
 50 49  2  0  0  0  0
 50 51  1  0  0  0  0
 51 53  1  0  0  0  0
 53 52  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 62 61  1  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 60 62  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003935

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-22,24,28-30,34,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t24-,28-,29-,30+,34-/m1/s1

> <INCHI_KEY>
IQNFBGHLIVBNOU-QSGBVPJFSA-N

> <FORMULA>
C35H60N7O18P3S

> <MOLECULAR_WEIGHT>
991.873

> <EXACT_MASS>
991.292838377

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
95.71288387659219

> <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-[(3-oxotetradecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
-0.9581113127887119

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207325491754

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787811376792

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053006393387

> <JCHEM_POLAR_SURFACE_AREA>
380.6999999999999

> <JCHEM_REFRACTIVITY>
228.13910000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-oxotetradecanoyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$

https://cactus.nci.nih.gov/chemical/structure/CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)...
 OpenBabel09142113213D
Jmol version 14.31.45  2021-07-21 05:08 EXTRACT: ({0:123})
124126  0  0  0  0  0  0  0  0999 V2000
   25.2882    4.8829   -2.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9008    4.3642   -2.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1264    3.9952   -1.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7390    3.4765   -2.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9647    3.1074   -0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5772    2.5887   -1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8029    2.2197    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4155    1.7010   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6411    1.3319    0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2537    0.8132    0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4794    0.4443    1.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1128   -0.0667    1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7913   -0.1292    0.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1474   -0.4996    2.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8633   -0.9645    1.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7438   -0.9461    0.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5731   -1.5186    2.9197 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3581   -1.9222    1.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826   -2.4533    2.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0992   -2.7799    1.2621 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8918   -3.2679    1.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6195   -3.4366    2.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8801   -3.6039    0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047   -4.1350    1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6212   -4.4616    0.1660 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4138   -4.9496    0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -5.2059    1.6742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387   -5.1767   -0.5412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0659   -6.1721   -0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462   -5.0677   -1.8369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420   -4.1268   -0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -4.3386    0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216   -2.7285   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7328   -4.2635   -1.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7633   -3.2830   -1.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9788   -3.1368   -2.4616 P   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4018   -2.6886   -3.8962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6747   -4.4363   -2.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0145   -2.0253   -1.9286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5589   -1.6945   -2.2409 P   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6747   -0.9818   -3.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3408   -2.9512   -2.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1369   -0.7095   -1.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5086   -0.3141   -1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7164    0.6201    0.1499 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3536    0.1437    1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0149    1.8556   -0.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8041    2.9013    0.5385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6598    2.9132    1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2607    2.5054    0.1866 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.5147    2.8174   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1809    3.0542    1.1322 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2127    0.9587    0.2961 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.7874    0.5012   -0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7072    0.5316    1.5669 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9606   -0.4657    1.7300 P   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1557   -0.8325    3.2855 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2919    0.2507    1.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7095   -1.7038    0.9590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4661    4.2042   -0.0398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9142    4.4234   -1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7482    5.6999   -1.4579 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1817    6.3790   -0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6526    5.4280    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1387    5.8427    1.7173 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1800    7.1255    2.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7494    8.0559    1.1760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2504    7.7371   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8012    8.7190   -0.8793 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8286    4.1078   -1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8398    5.1459   -3.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1846    5.7647   -1.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3603    5.1394   -3.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0044    3.4824   -3.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6669    3.2200   -1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0228    4.8770   -1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1986    4.2516   -2.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8426    2.5948   -2.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5051    2.3323   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8610    3.9892   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0368    3.3639   -1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6808    1.7069   -1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3433    1.4445    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6993    3.1015    0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8750    2.4761   -0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5191    0.8192   -0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1816    0.5568    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5375    2.2137    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7133    1.5884    0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3573   -0.0686   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0198   -0.3310    2.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3758    1.3260    2.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5846   -1.3166    3.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9406    0.3405    3.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1245   -1.0260    1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7686   -2.6830    0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3162   -3.3494    2.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6721   -1.6924    2.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3170   -2.6450    0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6465   -2.7077   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2906   -4.3647   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8382   -5.0311    1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942   -3.3741    1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390   -4.3267   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547   -4.2059   -2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869   -4.1647    1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099   -3.6413    1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8504   -5.3608    0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994   -2.5776   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076   -1.9805   -0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4157   -2.6311    0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2107   -4.1127   -2.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1749   -5.2598   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9322   -1.8433   -3.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1855   -0.1504   -3.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7791    0.2054   -1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1365   -1.1975   -0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1813    4.0206    1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8949   -1.4312    3.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5178    1.0706    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6529    3.6515   -1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5815    7.4288    2.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8485    9.6525   -0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4390    8.4736   -1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 70  1  0  0  0  0
  1 71  1  0  0  0  0
  1 72  1  0  0  0  0
  2  3  1  0  0  0  0
  2 73  1  0  0  0  0
  2 74  1  0  0  0  0
  3  4  1  0  0  0  0
  3 75  1  0  0  0  0
  3 76  1  0  0  0  0
  4  5  1  0  0  0  0
  4 77  1  0  0  0  0
  4 78  1  0  0  0  0
  5  6  1  0  0  0  0
  5 79  1  0  0  0  0
  5 80  1  0  0  0  0
  6  7  1  0  0  0  0
  6 81  1  0  0  0  0
  6 82  1  0  0  0  0
  7  8  1  0  0  0  0
  7 83  1  0  0  0  0
  7 84  1  0  0  0  0
  8  9  1  0  0  0  0
  8 85  1  0  0  0  0
  8 86  1  0  0  0  0
  9 10  1  0  0  0  0
  9 87  1  0  0  0  0
  9 88  1  0  0  0  0
 10 11  1  0  0  0  0
 10 89  1  0  0  0  0
 10 90  1  0  0  0  0
 11 12  1  0  0  0  0
 11 91  1  0  0  0  0
 11 92  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 93  1  0  0  0  0
 14 94  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 95  1  0  0  0  0
 18 96  1  0  0  0  0
 19 20  1  0  0  0  0
 19 97  1  0  0  0  0
 19 98  1  0  0  0  0
 20 21  1  0  0  0  0
 20 99  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23100  1  0  0  0  0
 23101  1  0  0  0  0
 24 25  1  0  0  0  0
 24102  1  0  0  0  0
 24103  1  0  0  0  0
 25 26  1  0  0  0  0
 25104  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30105  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32106  1  0  0  0  0
 32107  1  0  0  0  0
 32108  1  0  0  0  0
 33109  1  0  0  0  0
 33110  1  0  0  0  0
 33111  1  0  0  0  0
 34 35  1  0  0  0  0
 34112  1  0  0  0  0
 34113  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  6  0  0  0
 36 39  1  0  0  0  0
 37114  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  6  0  0  0
 40 43  1  0  0  0  0
 41115  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44116  1  0  0  0  0
 44117  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 45 53  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 48 60  1  0  0  0  0
 50 51  1  6  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 52118  1  0  0  0  0
 53 54  1  6  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  2  0  0  0  0
 57119  1  0  0  0  0
 58120  1  0  0  0  0
 60 61  1  0  0  0  0
 60 64  1  0  0  0  0
 61 62  2  0  0  0  0
 61121  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 63 68  1  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
 66122  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69123  1  0  0  0  0
 69124  1  0  0  0  0
M  END
$$$$

HEADER    PROTEIN                                 11-AUG-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-AUG-19         0                                  
HETATM    1  C   UNK     0      56.283 -17.020   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      55.037 -16.115   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      55.807 -18.485   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      53.791 -17.020   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      54.267 -18.485   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      56.713 -19.731   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      43.691 -24.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      45.078 -25.334   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      42.357 -25.334   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      41.024 -24.564   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      39.690 -25.334   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      42.410 -22.254   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      41.024 -23.024   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      42.410 -20.714   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      39.743 -20.714   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      41.077 -19.943   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      43.744 -18.403   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      41.640 -16.300   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      42.410 -17.633   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      43.180 -16.300   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      41.077 -18.403   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      39.743 -17.633   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      45.078 -17.633   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      48.158 -17.633   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      51.238 -17.633   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      46.618 -16.093   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      46.618 -19.173   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      49.698 -16.093   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      49.698 -19.173   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      46.618 -17.633   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      49.698 -17.633   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0      52.327 -16.545   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      53.362 -19.731   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      51.822 -21.271   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      54.902 -21.271   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      53.362 -21.271   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      53.362 -22.811   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      57.748 -16.545   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      58.892 -17.575   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      58.374 -15.138   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      60.226 -16.805   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      58.892 -19.115   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      59.906 -15.299   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      61.560 -17.575   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      60.226 -19.885   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      61.560 -19.115   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      62.893 -16.805   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0      46.411 -24.564   0.000  0.00  0.00           S+0
HETATM   49  O   UNK     0      47.745 -26.874   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      47.745 -25.334   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      49.079 -24.564   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      50.413 -26.874   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      50.413 -25.334   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      51.746 -24.564   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      53.080 -25.334   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      54.414 -24.564   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      55.747 -25.334   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      57.081 -24.564   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      58.415 -25.334   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      59.748 -24.564   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      62.415 -24.564   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      61.082 -25.334   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      63.749 -25.334   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      65.083 -24.564   0.000  0.00  0.00           C+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   50                                                       
CONECT   49   50                                                            
CONECT   50   48   49   51                                                  
CONECT   51   50   53                                                       
CONECT   52   53                                                            
CONECT   53   51   52   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   62                                                       
CONECT   61   62   63                                                       
CONECT   62   61   60                                                       
CONECT   63   61   64                                                       
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  132    0
END

COMPND    https://cactus.nci.nih.gov/chemical/structure/CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)... 
AUTHOR    GENERATED BY OPEN BABEL 3.1.0
HETATM    1  C   UNL     1      25.288   4.883  -2.537  1.00  0.00           C  
HETATM    2  C   UNL     1      23.901   4.364  -2.920  1.00  0.00           C  
HETATM    3  C   UNL     1      23.126   3.995  -1.653  1.00  0.00           C  
HETATM    4  C   UNL     1      21.739   3.477  -2.037  1.00  0.00           C  
HETATM    5  C   UNL     1      20.965   3.107  -0.770  1.00  0.00           C  
HETATM    6  C   UNL     1      19.577   2.589  -1.153  1.00  0.00           C  
HETATM    7  C   UNL     1      18.803   2.220   0.114  1.00  0.00           C  
HETATM    8  C   UNL     1      17.416   1.701  -0.269  1.00  0.00           C  
HETATM    9  C   UNL     1      16.641   1.332   0.998  1.00  0.00           C  
HETATM   10  C   UNL     1      15.254   0.813   0.615  1.00  0.00           C  
HETATM   11  C   UNL     1      14.479   0.444   1.882  1.00  0.00           C  
HETATM   12  C   UNL     1      13.113  -0.067   1.504  1.00  0.00           C  
HETATM   13  O   UNL     1      12.791  -0.129   0.342  1.00  0.00           O  
HETATM   14  C   UNL     1      12.147  -0.500   2.578  1.00  0.00           C  
HETATM   15  C   UNL     1      10.863  -0.965   1.940  1.00  0.00           C  
HETATM   16  O   UNL     1      10.744  -0.946   0.733  1.00  0.00           O  
HETATM   17  S   UNL     1       9.573  -1.519   2.920  1.00  0.00           S  
HETATM   18  C   UNL     1       8.358  -1.922   1.640  1.00  0.00           C  
HETATM   19  C   UNL     1       7.083  -2.453   2.298  1.00  0.00           C  
HETATM   20  N   UNL     1       6.099  -2.780   1.262  1.00  0.00           N  
HETATM   21  C   UNL     1       4.892  -3.268   1.609  1.00  0.00           C  
HETATM   22  O   UNL     1       4.620  -3.437   2.779  1.00  0.00           O  
HETATM   23  C   UNL     1       3.880  -3.604   0.544  1.00  0.00           C  
HETATM   24  C   UNL     1       2.605  -4.135   1.202  1.00  0.00           C  
HETATM   25  N   UNL     1       1.621  -4.462   0.166  1.00  0.00           N  
HETATM   26  C   UNL     1       0.414  -4.950   0.513  1.00  0.00           C  
HETATM   27  O   UNL     1       0.174  -5.206   1.674  1.00  0.00           O  
HETATM   28  C   UNL     1      -0.639  -5.177  -0.541  1.00  0.00           C  
HETATM   29  H   UNL     1      -1.066  -6.172  -0.419  1.00  0.00           H  
HETATM   30  O   UNL     1      -0.046  -5.068  -1.837  1.00  0.00           O  
HETATM   31  C   UNL     1      -1.742  -4.127  -0.395  1.00  0.00           C  
HETATM   32  C   UNL     1      -2.475  -4.339   0.931  1.00  0.00           C  
HETATM   33  C   UNL     1      -1.122  -2.728  -0.417  1.00  0.00           C  
HETATM   34  C   UNL     1      -2.733  -4.263  -1.553  1.00  0.00           C  
HETATM   35  O   UNL     1      -3.763  -3.283  -1.416  1.00  0.00           O  
HETATM   36  P   UNL     1      -4.979  -3.137  -2.462  1.00  0.00           P  
HETATM   37  O   UNL     1      -4.402  -2.689  -3.896  1.00  0.00           O  
HETATM   38  O   UNL     1      -5.675  -4.436  -2.594  1.00  0.00           O  
HETATM   39  O   UNL     1      -6.014  -2.025  -1.929  1.00  0.00           O  
HETATM   40  P   UNL     1      -7.559  -1.694  -2.241  1.00  0.00           P  
HETATM   41  O   UNL     1      -7.675  -0.982  -3.680  1.00  0.00           O  
HETATM   42  O   UNL     1      -8.341  -2.951  -2.248  1.00  0.00           O  
HETATM   43  O   UNL     1      -8.137  -0.710  -1.106  1.00  0.00           O  
HETATM   44  C   UNL     1      -9.509  -0.314  -1.044  1.00  0.00           C  
HETATM   45  C   UNL     1      -9.716   0.620   0.150  1.00  0.00           C  
HETATM   46  H   UNL     1      -9.354   0.144   1.061  1.00  0.00           H  
HETATM   47  O   UNL     1      -9.015   1.856  -0.068  1.00  0.00           O  
HETATM   48  C   UNL     1      -9.804   2.901   0.538  1.00  0.00           C  
HETATM   49  H   UNL     1      -9.660   2.913   1.619  1.00  0.00           H  
HETATM   50  C   UNL     1     -11.261   2.505   0.187  1.00  0.00           C  
HETATM   51  H   UNL     1     -11.515   2.817  -0.827  1.00  0.00           H  
HETATM   52  O   UNL     1     -12.181   3.054   1.132  1.00  0.00           O  
HETATM   53  C   UNL     1     -11.213   0.959   0.296  1.00  0.00           C  
HETATM   54  H   UNL     1     -11.787   0.501  -0.509  1.00  0.00           H  
HETATM   55  O   UNL     1     -11.707   0.532   1.567  1.00  0.00           O  
HETATM   56  P   UNL     1     -12.961  -0.466   1.730  1.00  0.00           P  
HETATM   57  O   UNL     1     -13.156  -0.833   3.285  1.00  0.00           O  
HETATM   58  O   UNL     1     -14.292   0.251   1.177  1.00  0.00           O  
HETATM   59  O   UNL     1     -12.710  -1.704   0.959  1.00  0.00           O  
HETATM   60  N   UNL     1      -9.466   4.204  -0.040  1.00  0.00           N  
HETATM   61  C   UNL     1      -8.914   4.423  -1.267  1.00  0.00           C  
HETATM   62  N   UNL     1      -8.748   5.700  -1.458  1.00  0.00           N  
HETATM   63  C   UNL     1      -9.182   6.379  -0.369  1.00  0.00           C  
HETATM   64  C   UNL     1      -9.653   5.428   0.552  1.00  0.00           C  
HETATM   65  N   UNL     1     -10.139   5.843   1.717  1.00  0.00           N  
HETATM   66  C   UNL     1     -10.180   7.125   2.009  1.00  0.00           C  
HETATM   67  N   UNL     1      -9.749   8.056   1.176  1.00  0.00           N  
HETATM   68  C   UNL     1      -9.250   7.737  -0.014  1.00  0.00           C  
HETATM   69  N   UNL     1      -8.801   8.719  -0.879  1.00  0.00           N  
HETATM   70  H   UNL     1      25.829   4.108  -1.994  1.00  0.00           H  
HETATM   71  H   UNL     1      25.840   5.146  -3.440  1.00  0.00           H  
HETATM   72  H   UNL     1      25.185   5.765  -1.905  1.00  0.00           H  
HETATM   73  H   UNL     1      23.360   5.139  -3.464  1.00  0.00           H  
HETATM   74  H   UNL     1      24.004   3.482  -3.553  1.00  0.00           H  
HETATM   75  H   UNL     1      23.667   3.220  -1.110  1.00  0.00           H  
HETATM   76  H   UNL     1      23.023   4.877  -1.021  1.00  0.00           H  
HETATM   77  H   UNL     1      21.199   4.252  -2.580  1.00  0.00           H  
HETATM   78  H   UNL     1      21.843   2.595  -2.669  1.00  0.00           H  
HETATM   79  H   UNL     1      21.505   2.332  -0.226  1.00  0.00           H  
HETATM   80  H   UNL     1      20.861   3.989  -0.137  1.00  0.00           H  
HETATM   81  H   UNL     1      19.037   3.364  -1.696  1.00  0.00           H  
HETATM   82  H   UNL     1      19.681   1.707  -1.785  1.00  0.00           H  
HETATM   83  H   UNL     1      19.343   1.444   0.658  1.00  0.00           H  
HETATM   84  H   UNL     1      18.699   3.102   0.747  1.00  0.00           H  
HETATM   85  H   UNL     1      16.875   2.476  -0.812  1.00  0.00           H  
HETATM   86  H   UNL     1      17.519   0.819  -0.901  1.00  0.00           H  
HETATM   87  H   UNL     1      17.182   0.557   1.541  1.00  0.00           H  
HETATM   88  H   UNL     1      16.538   2.214   1.630  1.00  0.00           H  
HETATM   89  H   UNL     1      14.713   1.588   0.072  1.00  0.00           H  
HETATM   90  H   UNL     1      15.357  -0.069  -0.018  1.00  0.00           H  
HETATM   91  H   UNL     1      15.020  -0.331   2.425  1.00  0.00           H  
HETATM   92  H   UNL     1      14.376   1.326   2.514  1.00  0.00           H  
HETATM   93  H   UNL     1      12.585  -1.317   3.152  1.00  0.00           H  
HETATM   94  H   UNL     1      11.941   0.341   3.241  1.00  0.00           H  
HETATM   95  H   UNL     1       8.124  -1.026   1.065  1.00  0.00           H  
HETATM   96  H   UNL     1       8.769  -2.683   0.976  1.00  0.00           H  
HETATM   97  H   UNL     1       7.316  -3.349   2.873  1.00  0.00           H  
HETATM   98  H   UNL     1       6.672  -1.692   2.962  1.00  0.00           H  
HETATM   99  H   UNL     1       6.317  -2.645   0.327  1.00  0.00           H  
HETATM  100  H   UNL     1       3.647  -2.708  -0.031  1.00  0.00           H  
HETATM  101  H   UNL     1       4.291  -4.365  -0.120  1.00  0.00           H  
HETATM  102  H   UNL     1       2.838  -5.031   1.776  1.00  0.00           H  
HETATM  103  H   UNL     1       2.194  -3.374   1.865  1.00  0.00           H  
HETATM  104  H   UNL     1       1.839  -4.327  -0.770  1.00  0.00           H  
HETATM  105  H   UNL     1       0.355  -4.206  -2.015  1.00  0.00           H  
HETATM  106  H   UNL     1      -1.787  -4.165   1.759  1.00  0.00           H  
HETATM  107  H   UNL     1      -3.310  -3.641   1.000  1.00  0.00           H  
HETATM  108  H   UNL     1      -2.850  -5.361   0.980  1.00  0.00           H  
HETATM  109  H   UNL     1      -0.599  -2.578  -1.362  1.00  0.00           H  
HETATM  110  H   UNL     1      -1.908  -1.980  -0.313  1.00  0.00           H  
HETATM  111  H   UNL     1      -0.416  -2.631   0.408  1.00  0.00           H  
HETATM  112  H   UNL     1      -2.211  -4.113  -2.498  1.00  0.00           H  
HETATM  113  H   UNL     1      -3.175  -5.260  -1.537  1.00  0.00           H  
HETATM  114  H   UNL     1      -3.932  -1.843  -3.885  1.00  0.00           H  
HETATM  115  H   UNL     1      -7.186  -0.150  -3.748  1.00  0.00           H  
HETATM  116  H   UNL     1      -9.779   0.205  -1.963  1.00  0.00           H  
HETATM  117  H   UNL     1     -10.136  -1.198  -0.927  1.00  0.00           H  
HETATM  118  H   UNL     1     -12.181   4.021   1.165  1.00  0.00           H  
HETATM  119  H   UNL     1     -13.895  -1.431   3.459  1.00  0.00           H  
HETATM  120  H   UNL     1     -14.518   1.071   1.637  1.00  0.00           H  
HETATM  121  H   UNL     1      -8.653   3.651  -1.976  1.00  0.00           H  
HETATM  122  H   UNL     1     -10.582   7.429   2.964  1.00  0.00           H  
HETATM  123  H   UNL     1      -8.848   9.652  -0.620  1.00  0.00           H  
HETATM  124  H   UNL     1      -8.439   8.474  -1.745  1.00  0.00           H  
CONECT    1    2   70   71   72                                       
CONECT    2    1    3   73   74                                       
CONECT    3    2    4   75   76                                       
CONECT    4    3    5   77   78                                       
CONECT    5    4    6   79   80                                       
CONECT    6    5    7   81   82                                       
CONECT    7    6    8   83   84                                       
CONECT    8    7    9   85   86                                       
CONECT    9    8   10   87   88                                       
CONECT   10    9   11   89   90                                       
CONECT   11   10   12   91   92                                       
CONECT   12   11   13   13   14                                       
CONECT   13   12   12                                                 
CONECT   14   12   15   93   94                                       
CONECT   15   14   16   16   17                                       
CONECT   16   15   15                                                 
CONECT   17   15   18                                                 
CONECT   18   17   19   95   96                                       
CONECT   19   18   20   97   98                                       
CONECT   20   19   21   99                                            
CONECT   21   20   22   22   23                                       
CONECT   22   21   21                                                 
CONECT   23   21   24  100  101                                       
CONECT   24   23   25  102  103                                       
CONECT   25   24   26  104                                            
CONECT   26   25   27   27   28                                       
CONECT   27   26   26                                                 
CONECT   28   26   29   30   31                                       
CONECT   29   28                                                      
CONECT   30   28  105                                                 
CONECT   31   28   32   33   34                                       
CONECT   32   31  106  107  108                                       
CONECT   33   31  109  110  111                                       
CONECT   34   31   35  112  113                                       
CONECT   35   34   36                                                 
CONECT   36   35   37   38   38                                       
CONECT   36   39                                                      
CONECT   37   36  114                                                 
CONECT   38   36   36                                                 
CONECT   39   36   40                                                 
CONECT   40   39   41   42   42                                       
CONECT   40   43                                                      
CONECT   41   40  115                                                 
CONECT   42   40   40                                                 
CONECT   43   40   44                                                 
CONECT   44   43   45  116  117                                       
CONECT   45   44   46   47   53                                       
CONECT   46   45                                                      
CONECT   47   45   48                                                 
CONECT   48   47   49   50   60                                       
CONECT   49   48                                                      
CONECT   50   48   51   52   53                                       
CONECT   51   50                                                      
CONECT   52   50  118                                                 
CONECT   53   50   54   45   55                                       
CONECT   54   53                                                      
CONECT   55   53   56                                                 
CONECT   56   55   57   58   59                                       
CONECT   56   59                                                      
CONECT   57   56  119                                                 
CONECT   58   56  120                                                 
CONECT   59   56   56                                                 
CONECT   60   48   61   64                                            
CONECT   61   60   62   62  121                                       
CONECT   62   61   61   63                                            
CONECT   63   62   64   64   68                                       
CONECT   64   63   63   60   65                                       
CONECT   65   64   66   66                                            
CONECT   66   65   65   67  122                                       
CONECT   67   66   68   68                                            
CONECT   68   67   67   63   69                                       
CONECT   69   68  123  124                                            
CONECT   70    1                                                      
CONECT   71    1                                                      
CONECT   72    1                                                      
CONECT   73    2                                                      
CONECT   74    2                                                      
CONECT   75    3                                                      
CONECT   76    3                                                      
CONECT   77    4                                                      
CONECT   78    4                                                      
CONECT   79    5                                                      
CONECT   80    5                                                      
CONECT   81    6                                                      
CONECT   82    6                                                      
CONECT   83    7                                                      
CONECT   84    7                                                      
CONECT   85    8                                                      
CONECT   86    8                                                      
CONECT   87    9                                                      
CONECT   88    9                                                      
CONECT   89   10                                                      
CONECT   90   10                                                      
CONECT   91   11                                                      
CONECT   92   11                                                      
CONECT   93   14                                                      
CONECT   94   14                                                      
CONECT   95   18                                                      
CONECT   96   18                                                      
CONECT   97   19                                                      
CONECT   98   19                                                      
CONECT   99   20                                                      
CONECT  100   23                                                      
CONECT  101   23                                                      
CONECT  102   24                                                      
CONECT  103   24                                                      
CONECT  104   25                                                      
CONECT  105   30                                                      
CONECT  106   32                                                      
CONECT  107   32                                                      
CONECT  108   32                                                      
CONECT  109   33                                                      
CONECT  110   33                                                      
CONECT  111   33                                                      
CONECT  112   34                                                      
CONECT  113   34                                                      
CONECT  114   37                                                      
CONECT  115   41                                                      
CONECT  116   44                                                      
CONECT  117   44                                                      
CONECT  118   52                                                      
CONECT  119   57                                                      
CONECT  120   58                                                      
CONECT  121   61                                                      
CONECT  122   66                                                      
CONECT  123   69                                                      
CONECT  124   69                                                      
MASTER        0    0    0    0    0    0    0    0  124    0  124    0
END

https://cactus.nci.nih.gov/chemical/structure/CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)...
 OpenBabel09142113213D
Jmol version 14.31.45  2021-07-21 05:08 EXTRACT: ({0:123})
124126  0  0  0  0  0  0  0  0999 V2000
   25.2882    4.8829   -2.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9008    4.3642   -2.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1264    3.9952   -1.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7390    3.4765   -2.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9647    3.1074   -0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5772    2.5887   -1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8029    2.2197    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4155    1.7010   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6411    1.3319    0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2537    0.8132    0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4794    0.4443    1.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1128   -0.0667    1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7913   -0.1292    0.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1474   -0.4996    2.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8633   -0.9645    1.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7438   -0.9461    0.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5731   -1.5186    2.9197 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3581   -1.9222    1.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826   -2.4533    2.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0992   -2.7799    1.2621 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8918   -3.2679    1.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6195   -3.4366    2.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8801   -3.6039    0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047   -4.1350    1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6212   -4.4616    0.1660 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4138   -4.9496    0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -5.2059    1.6742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387   -5.1767   -0.5412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0659   -6.1721   -0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462   -5.0677   -1.8369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420   -4.1268   -0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -4.3386    0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216   -2.7285   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7328   -4.2635   -1.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7633   -3.2830   -1.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9788   -3.1368   -2.4616 P   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4018   -2.6886   -3.8962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6747   -4.4363   -2.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0145   -2.0253   -1.9286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5589   -1.6945   -2.2409 P   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6747   -0.9818   -3.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3408   -2.9512   -2.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1369   -0.7095   -1.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5086   -0.3141   -1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7164    0.6201    0.1499 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3536    0.1437    1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0149    1.8556   -0.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8041    2.9013    0.5385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6598    2.9132    1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2607    2.5054    0.1866 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.5147    2.8174   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1809    3.0542    1.1322 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2127    0.9587    0.2961 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.7874    0.5012   -0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7072    0.5316    1.5669 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9606   -0.4657    1.7300 P   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1557   -0.8325    3.2855 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2919    0.2507    1.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7095   -1.7038    0.9590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4661    4.2042   -0.0398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9142    4.4234   -1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7482    5.6999   -1.4579 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1817    6.3790   -0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6526    5.4280    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1387    5.8427    1.7173 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1800    7.1255    2.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7494    8.0559    1.1760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2504    7.7371   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8012    8.7190   -0.8793 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8286    4.1078   -1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8398    5.1459   -3.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1846    5.7647   -1.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3603    5.1394   -3.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0044    3.4824   -3.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6669    3.2200   -1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0228    4.8770   -1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1986    4.2516   -2.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8426    2.5948   -2.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5051    2.3323   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8610    3.9892   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0368    3.3639   -1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6808    1.7069   -1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3433    1.4445    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6993    3.1015    0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8750    2.4761   -0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5191    0.8192   -0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1816    0.5568    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5375    2.2137    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7133    1.5884    0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3573   -0.0686   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0198   -0.3310    2.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3758    1.3260    2.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5846   -1.3166    3.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9406    0.3405    3.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1245   -1.0260    1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7686   -2.6830    0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3162   -3.3494    2.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6721   -1.6924    2.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3170   -2.6450    0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6465   -2.7077   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2906   -4.3647   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8382   -5.0311    1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942   -3.3741    1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390   -4.3267   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547   -4.2059   -2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869   -4.1647    1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099   -3.6413    1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8504   -5.3608    0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994   -2.5776   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076   -1.9805   -0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4157   -2.6311    0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2107   -4.1127   -2.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1749   -5.2598   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9322   -1.8433   -3.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1855   -0.1504   -3.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7791    0.2054   -1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1365   -1.1975   -0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1813    4.0206    1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8949   -1.4312    3.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5178    1.0706    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6529    3.6515   -1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5815    7.4288    2.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8485    9.6525   -0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4390    8.4736   -1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 70  1  0  0  0  0
  1 71  1  0  0  0  0
  1 72  1  0  0  0  0
  2  3  1  0  0  0  0
  2 73  1  0  0  0  0
  2 74  1  0  0  0  0
  3  4  1  0  0  0  0
  3 75  1  0  0  0  0
  3 76  1  0  0  0  0
  4  5  1  0  0  0  0
  4 77  1  0  0  0  0
  4 78  1  0  0  0  0
  5  6  1  0  0  0  0
  5 79  1  0  0  0  0
  5 80  1  0  0  0  0
  6  7  1  0  0  0  0
  6 81  1  0  0  0  0
  6 82  1  0  0  0  0
  7  8  1  0  0  0  0
  7 83  1  0  0  0  0
  7 84  1  0  0  0  0
  8  9  1  0  0  0  0
  8 85  1  0  0  0  0
  8 86  1  0  0  0  0
  9 10  1  0  0  0  0
  9 87  1  0  0  0  0
  9 88  1  0  0  0  0
 10 11  1  0  0  0  0
 10 89  1  0  0  0  0
 10 90  1  0  0  0  0
 11 12  1  0  0  0  0
 11 91  1  0  0  0  0
 11 92  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 93  1  0  0  0  0
 14 94  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 95  1  0  0  0  0
 18 96  1  0  0  0  0
 19 20  1  0  0  0  0
 19 97  1  0  0  0  0
 19 98  1  0  0  0  0
 20 21  1  0  0  0  0
 20 99  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23100  1  0  0  0  0
 23101  1  0  0  0  0
 24 25  1  0  0  0  0
 24102  1  0  0  0  0
 24103  1  0  0  0  0
 25 26  1  0  0  0  0
 25104  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30105  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32106  1  0  0  0  0
 32107  1  0  0  0  0
 32108  1  0  0  0  0
 33109  1  0  0  0  0
 33110  1  0  0  0  0
 33111  1  0  0  0  0
 34 35  1  0  0  0  0
 34112  1  0  0  0  0
 34113  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  6  0  0  0
 36 39  1  0  0  0  0
 37114  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  6  0  0  0
 40 43  1  0  0  0  0
 41115  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44116  1  0  0  0  0
 44117  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 45 53  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 48 60  1  0  0  0  0
 50 51  1  6  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 52118  1  0  0  0  0
 53 54  1  6  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  2  0  0  0  0
 57119  1  0  0  0  0
 58120  1  0  0  0  0
 60 61  1  0  0  0  0
 60 64  1  0  0  0  0
 61 62  2  0  0  0  0
 61121  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 63 68  1  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
 66122  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69123  1  0  0  0  0
 69124  1  0  0  0  0
M  END
$$$$

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Oxomyristoyl-CoA	ChEBI
3-Oxomyristoyl-coenzyme A	HMDB
5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxotetradecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}3'-phosphoadenosine	HMDB
S-(3-Oxotetradecanoate	HMDB
S-(3-Oxotetradecanoate) CoA	HMDB
S-(3-Oxotetradecanoate) coenzyme A	HMDB
S-(3-Oxotetradecanoic acid	HMDB

Chemical Formula

C₃₅H₆₀N₇O₁₈P₃S

Average Molecular Weight

991.873

Monoisotopic Molecular Weight

991.292838377

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-[(3-oxotetradecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

3-oxotetradecanoyl-coa

CAS Registry Number

122364-86-7

SMILES

CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-22,24,28-30,34,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t24-,28-,29-,30+,34-/m1/s1

InChI Key

IQNFBGHLIVBNOU-QSGBVPJFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain 3-oxoacyl coas. These are organic compounds containing a coenzyme A derivative, which is 3-oxo acylated long aliphatic chain of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Long-chain 3-oxoacyl 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
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Monoalkyl phosphate
Aminopyrimidine
1,3-dicarbonyl compound
Imidolactam
Monosaccharide
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Pyrimidine
Alkyl phosphate
Fatty amide
Phosphoric acid ester
Tetrahydrofuran
Imidazole
Azole
Heteroaromatic compound
Carbothioic s-ester
Secondary alcohol
Ketone
Thiocarboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
Sulfenyl compound
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Organosulfur compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Primary amine
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

3-oxo-fatty acyl-CoA (CHEBI:28726 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Urine

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Chemical reaction:

Lipid peroxidation

Cellular process:

Cell signaling

Biochemical pathway:

Biochemical process:

Role

Industrial application:

Biological role:

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	2.38 g/L	ALOGPS
logP	1.48	ALOGPS
logP	-0.96	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	380.7 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	228.14 m³·mol⁻¹	ChemAxon
Polarizability	95.71 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

GC-MS

Spectrum Type	Description	Splash Key	Deposition Date	View
MS	Mass Spectrum (Electron Ionization)	splash10-0005-6211195100-04f8d3fe0429701d8e40	2021-09-05	View Spectrum

LC-MS/MS

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1902100203-37e47fa131f279d1ccdb	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0922300000-89842e38a36b7c108b45	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1900101000-4f1b2969f929942e67b3	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00al-3951231305-e64e775b7655f9988bfe	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-3921200001-fab03116b2cfb433bbae	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-6900100000-457e07aa65d0f83247fb	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000000009-342646973b6a3f3d5bf3	2021-09-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00g3-4200201329-23aa6cf502f4d804fa11	2021-09-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02jc-2101301309-a62c66b8cd13c607e063	2021-09-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006x-0000000009-01e6acdaa109155ae7aa	2021-09-07	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0600100189-f65f6ff48a5a3738933c	2021-09-07	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0001900000-d1155a9305d5c03af39a	2021-09-07	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/Pathwhiz	KEGG
Fatty Acid Elongation In Mitochondria
Mitochondrial Beta-Oxidation of Long Chain Saturated Fatty Acids		Not Available
Long-chain-3-hydroxyacyl-coa dehydrogenase deficiency (LCHAD)		Not Available
Fatty acid Metabolism
Ethylmalonic Encephalopathy		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023254

KNApSAcK ID

Not Available

Chemspider ID

10140190

KEGG Compound ID

C05261

BioCyc ID

Not Available

BiGG ID

45449

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11966197

PDB ID

Not Available

ChEBI ID

28726

Food Biomarker Ontology

Not Available

VMH ID

3OTDCOA

MarkerDB ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Sleboda J, Pourfarzam M, Bartlett K, Osmundsen H: Effects of added l-carnitine, acetyl-CoA and CoA on peroxisomal beta-oxidation of [U-14C]hexadecanoate by isolated peroxisomal fractions. Biochim Biophys Acta. 1995 Oct 5;1258(3):309-18. [PubMed:7548202 ]
Kishore NS, Wood DC, Mehta PP, Wade AC, Lu T, Gokel GW, Gordon JI: Comparison of the acyl chain specificities of human myristoyl-CoA synthetase and human myristoyl-CoA:protein N-myristoyltransferase. J Biol Chem. 1993 Mar 5;268(7):4889-902. [PubMed:8444867 ]
Watmough NJ, Turnbull DM, Sherratt HS, Bartlett K: Measurement of the acyl-CoA intermediates of beta-oxidation by h.p.l.c. with on-line radiochemical and photodiode-array detection. Application to the study of [U-14C]hexadecanoate oxidation by intact rat liver mitochondria. Biochem J. 1989 Aug 15;262(1):261-9. [PubMed:2818568 ]
Nagi MN, Cook L, Suneja SK, Osei P, Cinti DL: Spectrophotometric assay for the condensing enzyme activity of the microsomal fatty acid chain elongation system. Anal Biochem. 1989 Jun;179(2):251-61. [PubMed:2774174 ]

Enzymes

Enzyme Details

1. 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

Lauroyl-CoA + Acetyl-CoA → Coenzyme A + 3-Oxotetradecanoyl-CoA	details

Enzyme Details

2. 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

Lauroyl-CoA + Acetyl-CoA → Coenzyme A + 3-Oxotetradecanoyl-CoA	details

Enzyme Details

3. 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

Lauroyl-CoA + Acetyl-CoA → Coenzyme A + 3-Oxotetradecanoyl-CoA	details

Enzyme Details

4. 3-hydroxyacyl-CoA dehydrogenase type-2

General function:: Involved in oxidoreductase activity
Specific function:: Functions in mitochondrial tRNA maturation. Part of mitochondrial ribonuclease P, an enzyme composed of MRPP1/TRMT10C, MRPP2/HSD17B10 and MRPP3/KIAA0391, which cleaves tRNA molecules in their 5'-ends. By interacting with intracellular amyloid-beta, it may contribute to the neuronal dysfunction associated with Alzheimer disease (AD).
Gene Name:: HSD17B10
Uniprot ID:: Q99714
Molecular weight:: 25983.695

Enzyme Details

5. Peroxisomal bifunctional enzyme

General function:: Involved in oxidoreductase activity
Specific function:: Not Available
Gene Name:: EHHADH
Uniprot ID:: Q08426
Molecular weight:: 69153.26

Reactions

(S)-3-Hydroxytetradecanoyl-CoA + NAD → 3-Oxotetradecanoyl-CoA + NADH	details

Enzyme Details

6. Hydroxyacyl-coenzyme A dehydrogenase, mitochondrial

General function:: Involved in 3-hydroxyacyl-CoA dehydrogenase activity
Specific function:: Plays an essential role in the mitochondrial beta-oxidation of short chain fatty acids. Exerts it highest activity toward 3-hydroxybutyryl-CoA.
Gene Name:: HADH
Uniprot ID:: Q16836
Molecular weight:: 36035.11

Reactions

(S)-3-Hydroxytetradecanoyl-CoA + NAD → 3-Oxotetradecanoyl-CoA + NADH	details

Enzyme Details

7. Trifunctional enzyme subunit alpha, mitochondrial

General function:: Involved in oxidoreductase activity
Specific function:: Bifunctional subunit.
Gene Name:: HADHA
Uniprot ID:: P40939
Molecular weight:: 82998.97

Reactions

(S)-3-Hydroxytetradecanoyl-CoA + NAD → 3-Oxotetradecanoyl-CoA + NADH	details

Enzyme Details

8. Peroxisomal multifunctional enzyme type 2

General function:: Involved in oxidoreductase activity
Specific function:: Bifunctional enzyme acting on the peroxisomal beta-oxidation pathway for fatty acids. Catalyzes the formation of 3-ketoacyl-CoA intermediates from both straight-chain and 2-methyl-branched-chain fatty acids.
Gene Name:: HSD17B4
Uniprot ID:: P51659
Molecular weight:: 79685.715

Showing metabocard for 3-Oxotetradecanoyl-CoA (HMDB0003935)

MOL for HMDB0003935 (3-Oxotetradecanoyl-CoA)

3D MOL for HMDB0003935 (3-Oxotetradecanoyl-CoA)

3D SDF for HMDB0003935 (3-Oxotetradecanoyl-CoA)

3D-SDF for HMDB0003935 (3-Oxotetradecanoyl-CoA)

PDB for HMDB0003935 (3-Oxotetradecanoyl-CoA)

3D PDB for HMDB0003935 (3-Oxotetradecanoyl-CoA)

SMILES for HMDB0003935 (3-Oxotetradecanoyl-CoA)

INCHI for HMDB0003935 (3-Oxotetradecanoyl-CoA)

Structure for HMDB0003935 (3-Oxotetradecanoyl-CoA)

3D Structure for HMDB0003935 (3-Oxotetradecanoyl-CoA)

GC-MS

LC-MS/MS

Enzymes

Reactions

Reactions

Reactions

Reactions

Reactions

Reactions