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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (111)transporters (1) Show 112 proteins XML

enzymes (111)transporters (1) Show 112 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 14:59:40 UTC

HMDB ID

HMDB0001243

Secondary Accession Numbers

HMDB01243

Metabolite Identification

Common Name

Isobutyryl-CoA

Description

Isobutyryl-CoA, also known as isobutanoyl-CoA, belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain. Thus, isobutyryl-CoA is considered to be a fatty ester lipid molecule. Isobutyryl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652303132017562D          

 53 55  0  0  1  0            999 V2000
   11.0047  -11.2562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3373  -10.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7498  -12.0408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6698  -11.2562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9248  -12.0408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2347  -12.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2590  -15.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0018  -15.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445  -15.7097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301  -15.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156  -15.7097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729  -14.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301  -14.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729  -13.2347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440  -13.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584  -12.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874  -11.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604  -10.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729  -11.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854  -10.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584  -11.9971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1439  -11.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0018  -11.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6518  -11.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3018  -11.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8268  -10.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8268  -12.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4768  -10.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4768  -12.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8268  -11.5846    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.4768  -11.5846    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.8852  -11.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4398  -12.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6148  -13.5333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2647  -13.5333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4398  -13.5333    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.4398  -14.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7893  -11.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4025  -11.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249  -10.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1169  -11.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4025  -12.3783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9454  -10.3338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8314  -11.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1170  -12.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8314  -12.3782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5458  -11.1407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7163  -15.2972    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4307  -16.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4307  -15.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1452  -14.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1452  -15.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8597  -15.7097    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 52  1  0  0  0  0
 52 51  1  0  0  0  0
 52 53  1  0  0  0  0
M  END


  Mrv1652303132017562D          

 53 55  0  0  1  0            999 V2000
   11.0047  -11.2562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3373  -10.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7498  -12.0408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6698  -11.2562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9248  -12.0408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2347  -12.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2590  -15.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0018  -15.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445  -15.7097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301  -15.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156  -15.7097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729  -14.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301  -14.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729  -13.2347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440  -13.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584  -12.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874  -11.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604  -10.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729  -11.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854  -10.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584  -11.9971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1439  -11.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0018  -11.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6518  -11.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3018  -11.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8268  -10.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8268  -12.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4768  -10.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4768  -12.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8268  -11.5846    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.4768  -11.5846    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.8852  -11.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4398  -12.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6148  -13.5333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2647  -13.5333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4398  -13.5333    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.4398  -14.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7893  -11.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4025  -11.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249  -10.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1169  -11.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4025  -12.3783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9454  -10.3338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8314  -11.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1170  -12.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8314  -12.3782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5458  -11.1407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7163  -15.2972    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4307  -16.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4307  -15.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1452  -14.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1452  -15.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8597  -15.7097    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 52  1  0  0  0  0
 52 51  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001243

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(=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/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1

> <INCHI_KEY>
AEWHYWSPVRZHCT-NDZSKPAWSA-N

> <FORMULA>
C25H42N7O17P3S

> <MOLECULAR_WEIGHT>
837.624

> <EXACT_MASS>
837.157073179

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
75.43567638420728

> <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-[(2-methylpropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-4.638096987814628

> <ALOGPS_LOGS>
-2.34

> <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>
363.63000000000005

> <JCHEM_REFRACTIVITY>
181.4094

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isobutyryl- coa

> <JCHEM_VEBER_RULE>
0

$$$$

https://cactus.nci.nih.gov/chemical/structure/CC(C)C(=O)SCCNC(=O)CCNC(=O)%5BC...
 OpenBabel09142113213D
Jmol version 14.31.45  2021-07-21 05:08 EXTRACT: ({0:94})
 95 97  0  0  0  0  0  0  0  0999 V2000
  -16.4020    3.1879   -1.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4772    3.9519   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2431    4.3179    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2962    3.0860    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0875    2.7906    1.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2490    2.5191   -1.1983 S   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0732    1.5732   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0112    0.9547   -1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0595    0.1890   -0.3011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0305   -0.4481   -0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8923   -0.3874   -2.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0516   -1.2356   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9895   -1.8541   -0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0379   -2.6197   -0.1643 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9776   -4.2310   -1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2058   -2.2927    0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2667    2.7144   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$

HEADER    PROTEIN                                 13-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-MAR-20         0                                  
HETATM    1  C   UNK     0      20.542 -21.012   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      19.296 -20.106   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      20.066 -22.476   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.050 -21.012   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.526 -22.476   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      20.971 -23.722   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.950 -28.555   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.337 -29.325   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       6.616 -29.325   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.283 -28.555   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.949 -29.325   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.669 -26.245   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.283 -27.015   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       6.669 -24.705   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       4.002 -24.705   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.336 -23.935   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.003 -22.395   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.899 -20.291   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.669 -21.625   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.439 -20.291   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.336 -22.395   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.002 -21.625   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.337 -21.625   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      12.417 -21.625   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      15.497 -21.625   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      10.877 -20.085   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      10.877 -23.165   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      13.957 -20.085   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      13.957 -23.165   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      10.877 -21.625   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      13.957 -21.625   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0      16.586 -20.536   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      17.621 -23.722   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      16.081 -25.262   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      19.161 -25.262   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      17.621 -25.262   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      17.621 -26.802   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      22.007 -20.536   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      23.151 -21.566   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.633 -19.129   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      24.485 -20.796   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      23.151 -23.106   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      24.165 -19.290   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      25.819 -21.566   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      24.485 -23.876   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      25.819 -23.106   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      27.152 -20.796   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0      10.670 -28.555   0.000  0.00  0.00           S+0
HETATM   49  O   UNK     0      12.004 -30.865   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      12.004 -29.325   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.338 -27.015   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      13.338 -28.555   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.671 -29.325   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   52                                                  
CONECT   51   52                                                            
CONECT   52   50   51   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

COMPND    https://cactus.nci.nih.gov/chemical/structure/CC(C)C(=O)SCCNC(=O)CCNC(=O)%5BC... 
AUTHOR    GENERATED BY OPEN BABEL 3.1.0
HETATM    1  C   UNL     1     -16.402   3.188  -1.274  1.00  0.00           C  
HETATM    2  C   UNL     1     -15.477   3.952  -0.324  1.00  0.00           C  
HETATM    3  C   UNL     1     -16.243   4.318   0.949  1.00  0.00           C  
HETATM    4  C   UNL     1     -14.296   3.086   0.032  1.00  0.00           C  
HETATM    5  O   UNL     1     -14.088   2.791   1.190  1.00  0.00           O  
HETATM    6  S   UNL     1     -13.249   2.519  -1.198  1.00  0.00           S  
HETATM    7  C   UNL     1     -12.073   1.573  -0.199  1.00  0.00           C  
HETATM    8  C   UNL     1     -11.011   0.955  -1.110  1.00  0.00           C  
HETATM    9  N   UNL     1     -10.059   0.189  -0.301  1.00  0.00           N  
HETATM   10  C   UNL     1      -9.030  -0.448  -0.894  1.00  0.00           C  
HETATM   11  O   UNL     1      -8.892  -0.387  -2.098  1.00  0.00           O  
HETATM   12  C   UNL     1      -8.052  -1.236  -0.062  1.00  0.00           C  
HETATM   13  C   UNL     1      -6.989  -1.854  -0.973  1.00  0.00           C  
HETATM   14  N   UNL     1      -6.038  -2.620  -0.164  1.00  0.00           N  
HETATM   15  C   UNL     1      -5.009  -3.257  -0.757  1.00  0.00           C  
HETATM   16  O   UNL     1      -4.923  -3.274  -1.967  1.00  0.00           O  
HETATM   17  C   UNL     1      -3.965  -3.947   0.083  1.00  0.00           C  
HETATM   18  H   UNL     1      -3.796  -4.953  -0.303  1.00  0.00           H  
HETATM   19  O   UNL     1      -4.419  -4.026   1.435  1.00  0.00           O  
HETATM   20  C   UNL     1      -2.659  -3.153   0.028  1.00  0.00           C  
HETATM   21  C   UNL     1      -2.096  -3.194  -1.394  1.00  0.00           C  
HETATM   22  C   UNL     1      -2.928  -1.701   0.428  1.00  0.00           C  
HETATM   23  C   UNL     1      -1.646  -3.769   0.995  1.00  0.00           C  
HETATM   24  O   UNL     1      -0.426  -3.027   0.944  1.00  0.00           O  
HETATM   25  P   UNL     1       0.863  -3.396   1.835  1.00  0.00           P  
HETATM   26  O   UNL     1       0.515  -3.190   3.393  1.00  0.00           O  
HETATM   27  O   UNL     1       1.240  -4.808   1.596  1.00  0.00           O  
HETATM   28  O   UNL     1       2.090  -2.437   1.428  1.00  0.00           O  
HETATM   29  P   UNL     1       3.687  -2.527   1.607  1.00  0.00           P  
HETATM   30  O   UNL     1       4.074  -2.219   3.139  1.00  0.00           O  
HETATM   31  O   UNL     1       4.148  -3.886   1.246  1.00  0.00           O  
HETATM   32  O   UNL     1       4.397  -1.447   0.647  1.00  0.00           O  
HETATM   33  C   UNL     1       5.815  -1.349   0.499  1.00  0.00           C  
HETATM   34  C   UNL     1       6.149  -0.224  -0.482  1.00  0.00           C  
HETATM   35  H   UNL     1       5.618  -0.382  -1.421  1.00  0.00           H  
HETATM   36  O   UNL     1       5.778   1.044   0.083  1.00  0.00           O  
HETATM   37  C   UNL     1       6.745   2.011  -0.379  1.00  0.00           C  
HETATM   38  H   UNL     1       6.529   2.310  -1.405  1.00  0.00           H  
HETATM   39  C   UNL     1       8.088   1.242  -0.307  1.00  0.00           C  
HETATM   40  H   UNL     1       8.482   1.242   0.710  1.00  0.00           H  
HETATM   41  O   UNL     1       9.040   1.791  -1.220  1.00  0.00           O  
HETATM   42  C   UNL     1       7.668  -0.188  -0.739  1.00  0.00           C  
HETATM   43  H   UNL     1       8.176  -0.935  -0.130  1.00  0.00           H  
HETATM   44  O   UNL     1       7.953  -0.395  -2.124  1.00  0.00           O  
HETATM   45  P   UNL     1       8.920  -1.568  -2.654  1.00  0.00           P  
HETATM   46  O   UNL     1       8.908  -1.587  -4.264  1.00  0.00           O  
HETATM   47  O   UNL     1      10.420  -1.305  -2.131  1.00  0.00           O  
HETATM   48  O   UNL     1       8.441  -2.872  -2.142  1.00  0.00           O  
HETATM   49  N   UNL     1       6.768   3.180   0.504  1.00  0.00           N  
HETATM   50  C   UNL     1       6.375   3.213   1.808  1.00  0.00           C  
HETATM   51  N   UNL     1       6.530   4.413   2.289  1.00  0.00           N  
HETATM   52  C   UNL     1       7.030   5.223   1.326  1.00  0.00           C  
HETATM   53  C   UNL     1       7.194   4.441   0.170  1.00  0.00           C  
HETATM   54  N   UNL     1       7.678   5.008  -0.930  1.00  0.00           N  
HETATM   55  C   UNL     1       8.000   6.284  -0.942  1.00  0.00           C  
HETATM   56  N   UNL     1       7.863   7.059   0.119  1.00  0.00           N  
HETATM   57  C   UNL     1       7.392   6.580   1.265  1.00  0.00           C  
HETATM   58  N   UNL     1       7.252   7.400   2.371  1.00  0.00           N  
HETATM   59  H   UNL     1     -17.256   3.814  -1.531  1.00  0.00           H  
HETATM   60  H   UNL     1     -15.856   2.927  -2.181  1.00  0.00           H  
HETATM   61  H   UNL     1     -16.752   2.278  -0.786  1.00  0.00           H  
HETATM   62  H   UNL     1     -15.127   4.862  -0.812  1.00  0.00           H  
HETATM   63  H   UNL     1     -16.593   3.408   1.437  1.00  0.00           H  
HETATM   64  H   UNL     1     -15.584   4.862   1.626  1.00  0.00           H  
HETATM   65  H   UNL     1     -17.097   4.944   0.692  1.00  0.00           H  
HETATM   66  H   UNL     1     -11.593   2.236   0.521  1.00  0.00           H  
HETATM   67  H   UNL     1     -12.602   0.782   0.332  1.00  0.00           H  
HETATM   68  H   UNL     1     -11.492   0.292  -1.830  1.00  0.00           H  
HETATM   69  H   UNL     1     -10.482   1.746  -1.641  1.00  0.00           H  
HETATM   70  H   UNL     1     -10.170   0.141   0.661  1.00  0.00           H  
HETATM   71  H   UNL     1      -7.571  -0.573   0.658  1.00  0.00           H  
HETATM   72  H   UNL     1      -8.580  -2.027   0.469  1.00  0.00           H  
HETATM   73  H   UNL     1      -7.470  -2.517  -1.693  1.00  0.00           H  
HETATM   74  H   UNL     1      -6.461  -1.063  -1.504  1.00  0.00           H  
HETATM   75  H   UNL     1      -6.148  -2.668   0.798  1.00  0.00           H  
HETATM   76  H   UNL     1      -4.590  -3.167   1.843  1.00  0.00           H  
HETATM   77  H   UNL     1      -2.783  -2.686  -2.072  1.00  0.00           H  
HETATM   78  H   UNL     1      -1.127  -2.695  -1.416  1.00  0.00           H  
HETATM   79  H   UNL     1      -1.978  -4.231  -1.708  1.00  0.00           H  
HETATM   80  H   UNL     1      -3.329  -1.671   1.441  1.00  0.00           H  
HETATM   81  H   UNL     1      -1.997  -1.135   0.389  1.00  0.00           H  
HETATM   82  H   UNL     1      -3.650  -1.262  -0.261  1.00  0.00           H  
HETATM   83  H   UNL     1      -2.047  -3.740   2.008  1.00  0.00           H  
HETATM   84  H   UNL     1      -1.455  -4.803   0.710  1.00  0.00           H  
HETATM   85  H   UNL     1       0.259  -2.286   3.623  1.00  0.00           H  
HETATM   86  H   UNL     1       3.801  -1.343   3.445  1.00  0.00           H  
HETATM   87  H   UNL     1       6.267  -1.134   1.467  1.00  0.00           H  
HETATM   88  H   UNL     1       6.206  -2.293   0.118  1.00  0.00           H  
HETATM   89  H   UNL     1       9.267   2.714  -1.045  1.00  0.00           H  
HETATM   90  H   UNL     1       9.470  -2.271  -4.653  1.00  0.00           H  
HETATM   91  H   UNL     1      10.799  -0.467  -2.429  1.00  0.00           H  
HETATM   92  H   UNL     1       5.991   2.369   2.362  1.00  0.00           H  
HETATM   93  H   UNL     1       8.390   6.713  -1.853  1.00  0.00           H  
HETATM   94  H   UNL     1       7.500   8.336   2.315  1.00  0.00           H  
HETATM   95  H   UNL     1       6.907   7.039   3.202  1.00  0.00           H  
CONECT    1    2   59   60   61                                       
CONECT    2    1    3    4   62                                       
CONECT    3    2   63   64   65                                       
CONECT    4    2    5    5    6                                       
CONECT    5    4    4                                                 
CONECT    6    4    7                                                 
CONECT    7    6    8   66   67                                       
CONECT    8    7    9   68   69                                       
CONECT    9    8   10   70                                            
CONECT   10    9   11   11   12                                       
CONECT   11   10   10                                                 
CONECT   12   10   13   71   72                                       
CONECT   13   12   14   73   74                                       
CONECT   14   13   15   75                                            
CONECT   15   14   16   16   17                                       
CONECT   16   15   15                                                 
CONECT   17   15   18   19   20                                       
CONECT   18   17                                                      
CONECT   19   17   76                                                 
CONECT   20   17   21   22   23                                       
CONECT   21   20   77   78   79                                       
CONECT   22   20   80   81   82                                       
CONECT   23   20   24   83   84                                       
CONECT   24   23   25                                                 
CONECT   25   24   26   27   27                                       
CONECT   25   28                                                      
CONECT   26   25   85                                                 
CONECT   27   25   25                                                 
CONECT   28   25   29                                                 
CONECT   29   28   30   31   31                                       
CONECT   29   32                                                      
CONECT   30   29   86                                                 
CONECT   31   29   29                                                 
CONECT   32   29   33                                                 
CONECT   33   32   34   87   88                                       
CONECT   34   33   35   36   42                                       
CONECT   35   34                                                      
CONECT   36   34   37                                                 
CONECT   37   36   38   39   49                                       
CONECT   38   37                                                      
CONECT   39   37   40   41   42                                       
CONECT   40   39                                                      
CONECT   41   39   89                                                 
CONECT   42   39   43   34   44                                       
CONECT   43   42                                                      
CONECT   44   42   45                                                 
CONECT   45   44   46   47   48                                       
CONECT   45   48                                                      
CONECT   46   45   90                                                 
CONECT   47   45   91                                                 
CONECT   48   45   45                                                 
CONECT   49   37   50   53                                            
CONECT   50   49   51   51   92                                       
CONECT   51   50   50   52                                            
CONECT   52   51   53   53   57                                       
CONECT   53   52   52   49   54                                       
CONECT   54   53   55   55                                            
CONECT   55   54   54   56   93                                       
CONECT   56   55   57   57                                            
CONECT   57   56   56   52   58                                       
CONECT   58   57   94   95                                            
CONECT   59    1                                                      
CONECT   60    1                                                      
CONECT   61    1                                                      
CONECT   62    2                                                      
CONECT   63    3                                                      
CONECT   64    3                                                      
CONECT   65    3                                                      
CONECT   66    7                                                      
CONECT   67    7                                                      
CONECT   68    8                                                      
CONECT   69    8                                                      
CONECT   70    9                                                      
CONECT   71   12                                                      
CONECT   72   12                                                      
CONECT   73   13                                                      
CONECT   74   13                                                      
CONECT   75   14                                                      
CONECT   76   19                                                      
CONECT   77   21                                                      
CONECT   78   21                                                      
CONECT   79   21                                                      
CONECT   80   22                                                      
CONECT   81   22                                                      
CONECT   82   22                                                      
CONECT   83   23                                                      
CONECT   84   23                                                      
CONECT   85   26                                                      
CONECT   86   30                                                      
CONECT   87   33                                                      
CONECT   88   33                                                      
CONECT   89   41                                                      
CONECT   90   46                                                      
CONECT   91   47                                                      
CONECT   92   50                                                      
CONECT   93   55                                                      
CONECT   94   58                                                      
CONECT   95   58                                                      
MASTER        0    0    0    0    0    0    0    0   95    0   95    0
END

https://cactus.nci.nih.gov/chemical/structure/CC(C)C(=O)SCCNC(=O)CCNC(=O)%5BC...
 OpenBabel09142113213D
Jmol version 14.31.45  2021-07-21 05:08 EXTRACT: ({0:94})
 95 97  0  0  0  0  0  0  0  0999 V2000
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  -15.4772    3.9519   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2431    4.3179    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2962    3.0860    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0875    2.7906    1.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2490    2.5191   -1.1983 S   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0732    1.5732   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0112    0.9547   -1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0595    0.1890   -0.3011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0305   -0.4481   -0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8923   -0.3874   -2.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0516   -1.2356   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9895   -1.8541   -0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0379   -2.6197   -0.1643 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6872   -2.5270    1.6070 P   0  0  1  0  0  0  0  0  0  0  0  0
    4.0735   -2.2189    3.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1484   -3.8861    1.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968   -1.4467    0.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8148   -1.3495    0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1493   -0.2244   -0.4822 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6183   -0.3818   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7776    1.0439    0.0830 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7450    2.0111   -0.3791 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5287    2.3102   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0885    1.2418   -0.3067 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4825    1.2420    0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0403    1.7908   -1.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7678    3.1800    0.5036 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3748    3.2133    1.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5297    4.4128    2.2889 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0303    5.2231    1.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1943    4.4407    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6777    5.0076   -0.9305 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9996    6.2838   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633    7.0589    0.1187 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3917    6.5800    1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2521    7.4000    2.3709 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.5842    4.8621    1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4915    0.2922   -1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4824    1.7462   -1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1700    0.1406    0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5713   -0.5730    0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5804   -2.0271    0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4698   -2.5167   -1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4607   -1.0626   -1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1484   -2.6682    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5902   -3.1665    1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7825   -2.6855   -2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1275   -2.6947   -1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776   -4.2310   -1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290   -1.6714    1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974   -1.1347    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6495   -1.2617   -0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -3.7398    2.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546   -4.8035    0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588   -2.2864    3.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8010   -1.3429    3.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2671   -1.1337    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2058   -2.2927    0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2667    2.7144   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4703   -2.2710   -4.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987   -0.4668   -2.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9912    2.3688    2.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3901    6.7131   -1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    8.3363    2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9067    7.0386    3.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 59  1  0  0  0  0
  1 60  1  0  0  0  0
  1 61  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 62  1  0  0  0  0
  3 63  1  0  0  0  0
  3 64  1  0  0  0  0
  3 65  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 66  1  0  0  0  0
  7 67  1  0  0  0  0
  8  9  1  0  0  0  0
  8 68  1  0  0  0  0
  8 69  1  0  0  0  0
  9 10  1  0  0  0  0
  9 70  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 71  1  0  0  0  0
 12 72  1  0  0  0  0
 13 14  1  0  0  0  0
 13 73  1  0  0  0  0
 13 74  1  0  0  0  0
 14 15  1  0  0  0  0
 14 75  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 76  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 77  1  0  0  0  0
 21 78  1  0  0  0  0
 21 79  1  0  0  0  0
 22 80  1  0  0  0  0
 22 81  1  0  0  0  0
 22 82  1  0  0  0  0
 23 24  1  0  0  0  0
 23 83  1  0  0  0  0
 23 84  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  6  0  0  0
 25 28  1  0  0  0  0
 26 85  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  6  0  0  0
 29 32  1  0  0  0  0
 30 86  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 87  1  0  0  0  0
 33 88  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 34 42  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 37 49  1  0  0  0  0
 39 40  1  1  0  0  0
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 39 42  1  0  0  0  0
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 53 54  1  0  0  0  0
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 55 56  1  0  0  0  0
 55 93  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 94  1  0  0  0  0
 58 95  1  0  0  0  0
M  END
$$$$

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Methylpropanoyl-CoA	ChEBI
2-Methylpropionyl-CoA	ChEBI
Isobutanoyl-CoA	ChEBI
2-Methylpropanoyl-coenzyme A	HMDB
2-Methylpropionyl-coenzyme A	HMDB
alpha-Methylpropionyl-CoA	HMDB
alpha-Methylpropionyl-coenzyme A	HMDB
Isobutyryl- CoA	HMDB
Isobutyryl- coenzyme A	HMDB
S-(2-Methylpropanoate	HMDB
S-(2-Methylpropanoate)CoA	HMDB
S-(2-Methylpropanoate)coenzyme A	HMDB
S-(2-Methylpropanoic acid	HMDB
S-(2-Methylpropanoyl)-CoA	HMDB
S-(2-Methylpropanoyl)-coenzyme A	HMDB
Isobutyryl-coenzyme A	HMDB

Chemical Formula

C₂₅H₄₂N₇O₁₇P₃S

Average Molecular Weight

837.624

Monoisotopic Molecular Weight

837.157073179

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

Traditional Name

isobutyryl- coa

CAS Registry Number

15621-60-0

SMILES

CC(C)C(=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/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1

InChI Key

AEWHYWSPVRZHCT-NDZSKPAWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

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
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Monoalkyl phosphate
Aminopyrimidine
Imidolactam
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Monosaccharide
Pyrimidine
Alkyl phosphate
Fatty amide
Phosphoric acid ester
Tetrahydrofuran
Imidazole
Azole
Heteroaromatic compound
Carbothioic s-ester
Secondary alcohol
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
Alcohol
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

methyl-branched fatty acyl-CoA (CHEBI:15479 )
short-chain fatty acyl-CoA (CHEBI:15479 )

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

Biochemical process:

Cellular process:

Cell signaling

Biochemical pathway:

Role

Biological role:

Industrial application:

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	3.87 g/L	ALOGPS
logP	-0.31	ALOGPS
logP	-4.6	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	181.41 m³·mol⁻¹	ChemAxon
Polarizability	75.44 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)	splash10-0002-9021163000-f1bc49d38cf9c7f38fab	2021-09-05	View Spectrum

LC-MS/MS

Spectrum Type	Description	Splash Key	Deposition Date	View
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 32V, positive	splash10-0019-1319100060-a79bd8a602e60d66ac13	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 30V, positive	splash10-001i-0119200000-4e679a7c24abcdc11da3	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 32V, negative	splash10-000i-1100400090-8f145af0c5b7cd4ac4a4	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 30V, negative	splash10-0a4r-0001900230-95377ad2588da2829d5e	2020-07-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1912000120-f55c632bcd1b333334d4	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-1912000000-8cde39bfd4a461090f5a	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-2911000000-c7b1d9c988c6f8b3f8d2	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-9830141650-f43324cd35c202d513cf	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00o0-4910100010-f378cf8a3791bc14e286	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-6900100000-40bc8264c1477ec9f667	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000000090-073f428b330788172433	2021-09-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f79-9700001110-c5e67605cae198ee7c6f	2021-09-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00n0-7104504900-a408436d4349ab93733f	2021-09-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000090-1c2a17ed106a9fe34338	2021-09-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-3910002340-52078e31983e5f0f6f21	2021-09-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0129000000-230d4ae4be019648dc20	2021-09-08	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane
Mitochondria

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/Pathwhiz	KEGG
Valine, Leucine and Isoleucine Degradation
Phytanic Acid Peroxisomal Oxidation		Not Available
Refsum Disease		Not Available
Beta-Ketothiolase Deficiency		Not Available
2-Methyl-3-Hydroxybutryl CoA Dehydrogenase Deficiency		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

FDB022508

KNApSAcK ID

Not Available

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

15479

Food Biomarker Ontology

Not Available

VMH ID

IBCOA

MarkerDB ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Only showing the first 10 proteins. There are 112 proteins in total.

Show all enzymes and transporters

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

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

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

Enzyme Details

4. Methylmalonate-semialdehyde dehydrogenase [acylating], mitochondrial

General function:: Involved in oxidoreductase activity
Specific function:: Plays a role in valine and pyrimidine metabolism. Binds fatty acyl-CoA.
Gene Name:: ALDH6A1
Uniprot ID:: Q02252
Molecular weight:: 57839.31

Enzyme Details

5. Long-chain specific acyl-CoA dehydrogenase, mitochondrial

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Not Available
Gene Name:: ACADL
Uniprot ID:: P28330
Molecular weight:: 47655.275

Enzyme Details

6. Short-chain specific acyl-CoA dehydrogenase, mitochondrial

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Not Available
Gene Name:: ACADS
Uniprot ID:: P16219
Molecular weight:: 44296.705

Reactions

Isobutyryl-CoA + Acceptor → Methacrylyl-CoA + Reduced acceptor	details

Enzyme Details

7. Medium-chain specific acyl-CoA dehydrogenase, mitochondrial

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: This enzyme is specific for acyl chain lengths of 4 to 16.
Gene Name:: ACADM
Uniprot ID:: P11310
Molecular weight:: 46587.98

Reactions

Isobutyryl-CoA + Acceptor → Methacrylyl-CoA + Reduced acceptor	details

Enzyme Details

8. Peroxisomal acyl-coenzyme A oxidase 1

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Catalyzes the desaturation of acyl-CoAs to 2-trans-enoyl-CoAs. Isoform 1 shows highest activity against medium-chain fatty acyl-CoAs and activity decreases with increasing chain length. Isoform 2 is active against a much broader range of substrates and shows activity towards very long-chain acyl-CoAs. Isoform 2 is twice as active as isoform 1 against 16-hydroxy-palmitoyl-CoA and is 25% more active against 1,16-hexadecanodioyl-CoA.
Gene Name:: ACOX1
Uniprot ID:: Q15067
Molecular weight:: 70135.205

Enzyme Details

9. Peroxisomal acyl-coenzyme A oxidase 2

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Oxidizes the CoA esters of the bile acid intermediates di- and tri-hydroxycholestanoic acids.
Gene Name:: ACOX2
Uniprot ID:: Q99424
Molecular weight:: 76826.14

Enzyme Details

10. Isovaleryl-CoA dehydrogenase, mitochondrial

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Not Available
Gene Name:: IVD
Uniprot ID:: P26440
Molecular weight:: 43055.325

Transporters

Enzyme Details

1. Long-chain fatty acid transport protein 1

General function:: Lipid transport and metabolism
Specific function:: Involved in translocation of long-chain fatty acids (LFCA) across the plasma membrane. The LFCA import appears to be hormone-regulated in a tissue-specific manner. In adipocytes, but not myocytes, insulin induces a rapid translocation of FATP1 from intracellular compartments to the plasma membrane, paralleled by increased LFCA uptake. May act directly as a bona fide transporter, or alternatively, in a cytoplasmic or membrane- associated multimeric protein complex to trap and draw fatty acids towards accumulation. Plays a pivotal role in regulating available LFCA substrates from exogenous sources in tissues undergoing high levels of beta-oxidation or triglyceride synthesis. May be involved in regulation of cholesterol metabolism. Has acyl-CoA ligase activity for long-chain and very-long-chain fatty acids
Gene Name:: SLC27A1
Uniprot ID:: Q6PCB7
Molecular weight:: 71107.5

Only showing the first 10 proteins. There are 112 proteins in total.

Show all enzymes and transporters

Showing metabocard for Isobutyryl-CoA (HMDB0001243)

MOL for HMDB0001243 (Isobutyryl-CoA)

3D MOL for HMDB0001243 (Isobutyryl-CoA)

3D SDF for HMDB0001243 (Isobutyryl-CoA)

3D-SDF for HMDB0001243 (Isobutyryl-CoA)

PDB for HMDB0001243 (Isobutyryl-CoA)

3D PDB for HMDB0001243 (Isobutyryl-CoA)

SMILES for HMDB0001243 (Isobutyryl-CoA)

INCHI for HMDB0001243 (Isobutyryl-CoA)

Structure for HMDB0001243 (Isobutyryl-CoA)

3D Structure for HMDB0001243 (Isobutyryl-CoA)

GC-MS

LC-MS/MS

Enzymes

Reactions

Reactions

Transporters