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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 14:59:12 UTC

HMDB ID

HMDB0001290

Secondary Accession Numbers

HMDB01290

Metabolite Identification

Common Name

Glutaconyl-CoA

Description

Glutaconyl-CoA (CAS: 6712-05-6), also known as 4-carboxybut-2-enoyl-CoA, belongs to the class of organic compounds known as 2-enoyl CoAs. These are organic compounds containing a coenzyme A substructure linked to a 2-enoyl chain. Thus, glutaconyl-CoA is considered to be a fatty ester lipid molecule. Glutaconyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Glutaconyl-CoA is a substrate for glutaryl-CoA dehydrogenase.

Structure

MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652305062018312D          

 56 58  0  0  1  0            999 V2000
   27.2168   -1.3350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5494   -0.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9619   -2.1196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.8819   -1.3350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.1369   -2.1196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.4468   -2.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4711   -5.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2139   -5.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7566   -5.7885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0422   -5.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3277   -5.7885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7850   -4.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0422   -4.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7850   -3.3135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3561   -3.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0705   -2.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4995   -2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3725   -0.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7850   -1.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1975   -0.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0705   -2.0759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3560   -1.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2139   -1.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8639   -1.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5139   -1.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0389   -0.8384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0389   -2.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6889   -0.8384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6889   -2.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0389   -1.6634    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.6889   -1.6634    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.0973   -1.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6519   -2.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8268   -3.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4769   -3.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6519   -3.6121    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.6519   -4.4371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0014   -1.0801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6146   -1.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3370   -0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3290   -1.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6146   -2.4571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1575   -0.4126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0435   -1.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3291   -2.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0435   -2.4570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7579   -1.2195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9284   -5.3760    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.6428   -6.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6428   -5.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3573   -5.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0718   -5.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7863   -5.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5006   -6.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5006   -5.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2152   -5.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 50  1  0  0  0  0
 50 49  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 55  1  0  0  0  0
 55 54  2  0  0  0  0
 55 56  1  0  0  0  0
M  END


  Mrv1652305062018312D          

 56 58  0  0  1  0            999 V2000
   27.2168   -1.3350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5494   -0.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9619   -2.1196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.8819   -1.3350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.1369   -2.1196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.4468   -2.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4711   -5.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2139   -5.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7566   -5.7885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0422   -5.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3277   -5.7885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7850   -4.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0422   -4.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7850   -3.3135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3561   -3.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0705   -2.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4995   -2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3725   -0.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7850   -1.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1975   -0.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0705   -2.0759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3560   -1.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2139   -1.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8639   -1.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5139   -1.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0389   -0.8384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0389   -2.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6889   -0.8384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6889   -2.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0389   -1.6634    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.6889   -1.6634    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.0973   -1.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6519   -2.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8268   -3.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4769   -3.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6519   -3.6121    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.6519   -4.4371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0014   -1.0801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6146   -1.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3370   -0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3290   -1.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6146   -2.4571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1575   -0.4126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0435   -1.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3291   -2.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0435   -2.4570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7579   -1.2195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9284   -5.3760    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.6428   -6.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6428   -5.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3573   -5.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0718   -5.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7863   -5.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5006   -6.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5006   -5.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2152   -5.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 50  1  0  0  0  0
 50 49  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 55  1  0  0  0  0
 55 54  2  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001290

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H40N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h3,5,12-14,19-21,25,38-39H,4,6-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b5-3+/t14-,19-,20-,21+,25-/m1/s1

> <INCHI_KEY>
URTLOTISFJPPOU-DEGQQWIJSA-N

> <FORMULA>
C26H40N7O19P3S

> <MOLECULAR_WEIGHT>
879.62

> <EXACT_MASS>
879.131254264

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
78.44496377651325

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-5.3812054371379325

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.8976435398939118

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207531711973326

> <JCHEM_PKA_STRONGEST_BASIC>
3.801962341922798

> <JCHEM_POLAR_SURFACE_AREA>
400.9299999999999

> <JCHEM_REFRACTIVITY>
188.79560000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glutaconyl-1-coa

> <JCHEM_VEBER_RULE>
0

$$$$

https://cactus.nci.nih.gov/chemical/structure/CC(C)(COP(O)(=O)OP(O)(=O)OC%5BC...
 OpenBabel09142113213D
Jmol version 14.31.45  2021-07-21 05:08 EXTRACT: ({0:95})
 96 98  0  0  0  0  0  0  0  0999 V2000
   -1.6595   -3.5279   -2.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384   -4.8643   -2.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159   -5.2687   -2.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953   -4.7232   -0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.8967    6.9438    1.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8999    6.4488    0.3976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0104   -3.6567   -3.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830   -3.1838   -1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563   -2.7913   -2.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031   -4.5350   -2.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524   -6.2490   -2.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1140   -5.3104   -3.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3970    0.1839    2.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1505   -1.3595    1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0763    3.5056   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5433    8.1697   -0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3802   -7.2571   -0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9907   -4.0088   -2.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9653   -4.9827   -0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8454   -3.9514    0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2423   -2.0944   -1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3622   -3.1257   -2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6711   -0.9289   -1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6457   -1.9028    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5258   -0.8715    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9227    0.9855   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0426   -0.0458   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2026    2.4630    1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.6092    7.8628    1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$

HEADER    PROTEIN                                 06-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-20         0                                  
HETATM    1  C   UNK     0      50.805  -2.492   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      49.559  -1.587   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      50.329  -3.957   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      48.313  -2.492   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      48.789  -3.957   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      51.234  -5.203   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      38.213 -10.035   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      39.599 -10.805   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      36.879 -10.805   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      35.545 -10.035   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      34.212 -10.805   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      36.932  -7.725   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.545  -8.495   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      36.932  -6.185   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      34.265  -6.185   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      35.598  -5.415   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.266  -3.875   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.162  -1.771   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.932  -3.105   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      37.702  -1.771   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      35.598  -3.875   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      34.265  -3.105   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      39.599  -3.105   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      42.679  -3.105   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      45.759  -3.105   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      41.139  -1.565   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      41.139  -4.645   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      44.219  -1.565   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      44.219  -4.645   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      41.139  -3.105   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      44.219  -3.105   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0      46.848  -2.016   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      47.884  -5.203   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      46.343  -6.743   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      49.424  -6.743   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      47.884  -6.743   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      47.884  -8.283   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      52.269  -2.016   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      53.414  -3.047   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      52.896  -0.609   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      54.747  -2.277   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      53.414  -4.587   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      54.427  -0.770   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      56.081  -3.046   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      54.748  -5.356   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      56.081  -4.586   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      57.415  -2.276   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0      40.933 -10.035   0.000  0.00  0.00           S+0
HETATM   49  O   UNK     0      42.267 -12.345   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      42.267 -10.805   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      43.600 -10.035   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      44.934 -10.805   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      46.268 -10.035   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      47.601 -12.345   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      47.601 -10.805   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      48.935 -10.035   0.000  0.00  0.00           O+0
CONECT    1   38    2    3                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2   32    5                                                  
CONECT    5    3    4   33                                                  
CONECT    6    3                                                            
CONECT    7    9    8                                                       
CONECT    8    7   48                                                       
CONECT    9    7   10                                                       
CONECT   10    9   13   11                                                  
CONECT   11   10                                                            
CONECT   12   14   13                                                       
CONECT   13   10   12                                                       
CONECT   14   12   16                                                       
CONECT   15   16                                                            
CONECT   16   14   15   21                                                  
CONECT   17   19   23                                                       
CONECT   18   19                                                            
CONECT   19   17   18   21   20                                             
CONECT   20   19                                                            
CONECT   21   16   19   22                                                  
CONECT   22   21                                                            
CONECT   23   17   30                                                       
CONECT   24   30   31                                                       
CONECT   25   31   32                                                       
CONECT   26   30                                                            
CONECT   27   30                                                            
CONECT   28   31                                                            
CONECT   29   31                                                            
CONECT   30   23   24   26   27                                             
CONECT   31   24   25   28   29                                             
CONECT   32    4   25                                                       
CONECT   33    5   36                                                       
CONECT   34   36                                                            
CONECT   35   36                                                            
CONECT   36   33   34   35   37                                             
CONECT   37   36                                                            
CONECT   38    1   39   40                                                  
CONECT   39   38   41   42                                                  
CONECT   40   38   43                                                       
CONECT   41   39   44   43                                                  
CONECT   42   39   45                                                       
CONECT   43   40   41                                                       
CONECT   44   41   46   47                                                  
CONECT   45   42   46                                                       
CONECT   46   44   45                                                       
CONECT   47   44                                                            
CONECT   48    8   50                                                       
CONECT   49   50                                                            
CONECT   50   48   49   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   55                                                       
CONECT   54   55                                                            
CONECT   55   53   54   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  116    0
END

COMPND    https://cactus.nci.nih.gov/chemical/structure/CC(C)(COP(O)(=O)OP(O)(=O)OC%5BC... 
AUTHOR    GENERATED BY OPEN BABEL 3.1.0
HETATM    1  C   UNL     1      -1.659  -3.528  -2.588  1.00  0.00           C  
HETATM    2  C   UNL     1      -1.138  -4.864  -2.056  1.00  0.00           C  
HETATM    3  C   UNL     1       0.116  -5.269  -2.833  1.00  0.00           C  
HETATM    4  C   UNL     1      -0.795  -4.723  -0.571  1.00  0.00           C  
HETATM    5  O   UNL     1       0.210  -3.721  -0.408  1.00  0.00           O  
HETATM    6  P   UNL     1       0.812  -3.308   1.027  1.00  0.00           P  
HETATM    7  O   UNL     1      -0.347  -2.642   1.924  1.00  0.00           O  
HETATM    8  O   UNL     1       1.332  -4.515   1.709  1.00  0.00           O  
HETATM    9  O   UNL     1       2.008  -2.250   0.823  1.00  0.00           O  
HETATM   10  P   UNL     1       3.245  -1.770   1.736  1.00  0.00           P  
HETATM   11  O   UNL     1       2.706  -0.800   2.902  1.00  0.00           O  
HETATM   12  O   UNL     1       3.899  -2.952   2.340  1.00  0.00           O  
HETATM   13  O   UNL     1       4.308  -0.975   0.824  1.00  0.00           O  
HETATM   14  C   UNL     1       5.565  -0.511   1.320  1.00  0.00           C  
HETATM   15  C   UNL     1       6.325   0.199   0.199  1.00  0.00           C  
HETATM   16  H   UNL     1       6.408  -0.458  -0.667  1.00  0.00           H  
HETATM   17  O   UNL     1       5.637   1.407  -0.169  1.00  0.00           O  
HETATM   18  C   UNL     1       6.646   2.371  -0.537  1.00  0.00           C  
HETATM   19  H   UNL     1       7.015   2.176  -1.544  1.00  0.00           H  
HETATM   20  C   UNL     1       7.766   2.140   0.509  1.00  0.00           C  
HETATM   21  H   UNL     1       7.535   2.648   1.446  1.00  0.00           H  
HETATM   22  O   UNL     1       9.033   2.563   0.002  1.00  0.00           O  
HETATM   23  C   UNL     1       7.730   0.600   0.689  1.00  0.00           C  
HETATM   24  H   UNL     1       7.856   0.335   1.739  1.00  0.00           H  
HETATM   25  O   UNL     1       8.741  -0.021  -0.107  1.00  0.00           O  
HETATM   26  P   UNL     1       9.900  -0.950   0.514  1.00  0.00           P  
HETATM   27  O   UNL     1      10.778  -1.582  -0.678  1.00  0.00           O  
HETATM   28  O   UNL     1      10.847  -0.061   1.465  1.00  0.00           O  
HETATM   29  O   UNL     1       9.287  -2.039   1.308  1.00  0.00           O  
HETATM   30  N   UNL     1       6.117   3.734  -0.439  1.00  0.00           N  
HETATM   31  C   UNL     1       5.070   4.139   0.333  1.00  0.00           C  
HETATM   32  N   UNL     1       4.871   5.416   0.178  1.00  0.00           N  
HETATM   33  C   UNL     1       5.776   5.910  -0.700  1.00  0.00           C  
HETATM   34  C   UNL     1       6.590   4.838  -1.103  1.00  0.00           C  
HETATM   35  N   UNL     1       7.569   5.062  -1.973  1.00  0.00           N  
HETATM   36  C   UNL     1       7.776   6.269  -2.454  1.00  0.00           C  
HETATM   37  N   UNL     1       7.038   7.308  -2.106  1.00  0.00           N  
HETATM   38  C   UNL     1       6.039   7.181  -1.238  1.00  0.00           C  
HETATM   39  N   UNL     1       5.270   8.275  -0.880  1.00  0.00           N  
HETATM   40  C   UNL     1      -2.215  -5.938  -2.230  1.00  0.00           C  
HETATM   41  H   UNL     1      -2.532  -5.967  -3.273  1.00  0.00           H  
HETATM   42  O   UNL     1      -1.683  -7.210  -1.858  1.00  0.00           O  
HETATM   43  C   UNL     1      -3.397  -5.611  -1.355  1.00  0.00           C  
HETATM   44  O   UNL     1      -3.660  -6.316  -0.403  1.00  0.00           O  
HETATM   45  N   UNL     1      -4.162  -4.535  -1.628  1.00  0.00           N  
HETATM   46  C   UNL     1      -5.251  -4.162  -0.723  1.00  0.00           C  
HETATM   47  C   UNL     1      -5.956  -2.915  -1.261  1.00  0.00           C  
HETATM   48  C   UNL     1      -7.077  -2.531  -0.330  1.00  0.00           C  
HETATM   49  O   UNL     1      -7.291  -3.189   0.666  1.00  0.00           O  
HETATM   50  N   UNL     1      -7.842  -1.456  -0.603  1.00  0.00           N  
HETATM   51  C   UNL     1      -8.932  -1.082   0.302  1.00  0.00           C  
HETATM   52  C   UNL     1      -9.637   0.165  -0.236  1.00  0.00           C  
HETATM   53  S   UNL     1     -10.983   0.626   0.883  1.00  0.00           S  
HETATM   54  C   UNL     1     -11.602   2.048   0.046  1.00  0.00           C  
HETATM   55  O   UNL     1     -11.086   2.415  -0.993  1.00  0.00           O  
HETATM   56  C   UNL     1     -12.744   2.789   0.602  1.00  0.00           C  
HETATM   57  C   UNL     1     -13.212   3.862  -0.029  1.00  0.00           C  
HETATM   58  C   UNL     1     -14.381   4.622   0.541  1.00  0.00           C  
HETATM   59  C   UNL     1     -14.005   6.072   0.709  1.00  0.00           C  
HETATM   60  O   UNL     1     -14.897   6.944   1.205  1.00  0.00           O  
HETATM   61  O   UNL     1     -12.900   6.449   0.398  1.00  0.00           O  
HETATM   62  H   UNL     1      -2.010  -3.657  -3.612  1.00  0.00           H  
HETATM   63  H   UNL     1      -2.483  -3.184  -1.962  1.00  0.00           H  
HETATM   64  H   UNL     1      -0.856  -2.791  -2.569  1.00  0.00           H  
HETATM   65  H   UNL     1       0.903  -4.535  -2.659  1.00  0.00           H  
HETATM   66  H   UNL     1       0.452  -6.249  -2.495  1.00  0.00           H  
HETATM   67  H   UNL     1      -0.114  -5.310  -3.897  1.00  0.00           H  
HETATM   68  H   UNL     1      -1.689  -4.435  -0.018  1.00  0.00           H  
HETATM   69  H   UNL     1      -0.424  -5.675  -0.192  1.00  0.00           H  
HETATM   70  H   UNL     1      -0.734  -1.845   1.538  1.00  0.00           H  
HETATM   71  H   UNL     1       2.264  -0.003   2.578  1.00  0.00           H  
HETATM   72  H   UNL     1       5.397   0.184   2.143  1.00  0.00           H  
HETATM   73  H   UNL     1       6.151  -1.359   1.675  1.00  0.00           H  
HETATM   74  H   UNL     1       9.076   3.506  -0.212  1.00  0.00           H  
HETATM   75  H   UNL     1      11.497  -2.155  -0.376  1.00  0.00           H  
HETATM   76  H   UNL     1      11.283   0.673   1.011  1.00  0.00           H  
HETATM   77  H   UNL     1       4.490   3.495   0.978  1.00  0.00           H  
HETATM   78  H   UNL     1       8.581   6.417  -3.159  1.00  0.00           H  
HETATM   79  H   UNL     1       5.457   9.146  -1.262  1.00  0.00           H  
HETATM   80  H   UNL     1       4.543   8.170  -0.246  1.00  0.00           H  
HETATM   81  H   UNL     1      -1.380  -7.257  -0.941  1.00  0.00           H  
HETATM   82  H   UNL     1      -3.991  -4.009  -2.425  1.00  0.00           H  
HETATM   83  H   UNL     1      -5.965  -4.983  -0.656  1.00  0.00           H  
HETATM   84  H   UNL     1      -4.845  -3.951   0.267  1.00  0.00           H  
HETATM   85  H   UNL     1      -5.242  -2.094  -1.328  1.00  0.00           H  
HETATM   86  H   UNL     1      -6.362  -3.126  -2.250  1.00  0.00           H  
HETATM   87  H   UNL     1      -7.671  -0.929  -1.400  1.00  0.00           H  
HETATM   88  H   UNL     1      -9.646  -1.903   0.369  1.00  0.00           H  
HETATM   89  H   UNL     1      -8.526  -0.872   1.292  1.00  0.00           H  
HETATM   90  H   UNL     1      -8.923   0.986  -0.303  1.00  0.00           H  
HETATM   91  H   UNL     1     -10.043  -0.046  -1.225  1.00  0.00           H  
HETATM   92  H   UNL     1     -13.203   2.463   1.524  1.00  0.00           H  
HETATM   93  H   UNL     1     -12.753   4.189  -0.951  1.00  0.00           H  
HETATM   94  H   UNL     1     -15.231   4.544  -0.137  1.00  0.00           H  
HETATM   95  H   UNL     1     -14.650   4.202   1.510  1.00  0.00           H  
HETATM   96  H   UNL     1     -14.609   7.863   1.294  1.00  0.00           H  
CONECT    1    2   62   63   64                                       
CONECT    2    1    3    4   40                                       
CONECT    3    2   65   66   67                                       
CONECT    4    2    5   68   69                                       
CONECT    5    4    6                                                 
CONECT    6    5    7    8    8                                       
CONECT    6    9                                                      
CONECT    7    6   70                                                 
CONECT    8    6    6                                                 
CONECT    9    6   10                                                 
CONECT   10    9   11   12   12                                       
CONECT   10   13                                                      
CONECT   11   10   71                                                 
CONECT   12   10   10                                                 
CONECT   13   10   14                                                 
CONECT   14   13   15   72   73                                       
CONECT   15   14   16   17   23                                       
CONECT   16   15                                                      
CONECT   17   15   18                                                 
CONECT   18   17   19   20   30                                       
CONECT   19   18                                                      
CONECT   20   18   21   22   23                                       
CONECT   21   20                                                      
CONECT   22   20   74                                                 
CONECT   23   20   24   15   25                                       
CONECT   24   23                                                      
CONECT   25   23   26                                                 
CONECT   26   25   27   28   29                                       
CONECT   26   29                                                      
CONECT   27   26   75                                                 
CONECT   28   26   76                                                 
CONECT   29   26   26                                                 
CONECT   30   18   31   34                                            
CONECT   31   30   32   32   77                                       
CONECT   32   31   31   33                                            
CONECT   33   32   34   34   38                                       
CONECT   34   33   33   30   35                                       
CONECT   35   34   36   36                                            
CONECT   36   35   35   37   78                                       
CONECT   37   36   38   38                                            
CONECT   38   37   37   33   39                                       
CONECT   39   38   79   80                                            
CONECT   40    2   41   42   43                                       
CONECT   41   40                                                      
CONECT   42   40   81                                                 
CONECT   43   40   44   44   45                                       
CONECT   44   43   43                                                 
CONECT   45   43   46   82                                            
CONECT   46   45   47   83   84                                       
CONECT   47   46   48   85   86                                       
CONECT   48   47   49   49   50                                       
CONECT   49   48   48                                                 
CONECT   50   48   51   87                                            
CONECT   51   50   52   88   89                                       
CONECT   52   51   53   90   91                                       
CONECT   53   52   54                                                 
CONECT   54   53   55   55   56                                       
CONECT   55   54   54                                                 
CONECT   56   54   57   57   92                                       
CONECT   57   56   56   58   93                                       
CONECT   58   57   59   94   95                                       
CONECT   59   58   60   61   61                                       
CONECT   60   59   96                                                 
CONECT   61   59   59                                                 
CONECT   62    1                                                      
CONECT   63    1                                                      
CONECT   64    1                                                      
CONECT   65    3                                                      
CONECT   66    3                                                      
CONECT   67    3                                                      
CONECT   68    4                                                      
CONECT   69    4                                                      
CONECT   70    7                                                      
CONECT   71   11                                                      
CONECT   72   14                                                      
CONECT   73   14                                                      
CONECT   74   22                                                      
CONECT   75   27                                                      
CONECT   76   28                                                      
CONECT   77   31                                                      
CONECT   78   36                                                      
CONECT   79   39                                                      
CONECT   80   39                                                      
CONECT   81   42                                                      
CONECT   82   45                                                      
CONECT   83   46                                                      
CONECT   84   46                                                      
CONECT   85   47                                                      
CONECT   86   47                                                      
CONECT   87   50                                                      
CONECT   88   51                                                      
CONECT   89   51                                                      
CONECT   90   52                                                      
CONECT   91   52                                                      
CONECT   92   56                                                      
CONECT   93   57                                                      
CONECT   94   58                                                      
CONECT   95   58                                                      
CONECT   96   60                                                      
MASTER        0    0    0    0    0    0    0    0   96    0   96    0
END

https://cactus.nci.nih.gov/chemical/structure/CC(C)(COP(O)(=O)OP(O)(=O)OC%5BC...
 OpenBabel09142113213D
Jmol version 14.31.45  2021-07-21 05:08 EXTRACT: ({0:95})
 96 98  0  0  0  0  0  0  0  0999 V2000
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    7.7763    6.2695   -2.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0376    7.3075   -2.1055 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0386    7.1812   -1.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2698    8.2746   -0.8797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148   -5.9375   -2.2304 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.6832   -7.2105   -1.8578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3968   -5.6109   -1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6597   -6.3157   -0.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2512   -4.1619   -0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9564   -2.9152   -1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0772   -2.5310   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2909   -3.1894    0.6663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8421   -1.4556   -0.6033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9316   -1.0820    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6368    0.1647   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9829    0.6262    0.8828 S   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6025    2.0476    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0860    2.4153   -0.9927 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7442    2.7895    0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2118    3.8622   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3814    4.6223    0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0048    6.0717    0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8967    6.9438    1.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8999    6.4488    0.3976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0104   -3.6567   -3.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830   -3.1838   -1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563   -2.7913   -2.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031   -4.5350   -2.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524   -6.2490   -2.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1140   -5.3104   -3.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -4.4351   -0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242   -5.6752   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7343   -1.8451    1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644   -0.0028    2.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3970    0.1839    2.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1505   -1.3595    1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0763    3.5056   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4966   -2.1545   -0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2828    0.6735    1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898    3.4952    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5806    6.4173   -3.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4575    9.1459   -1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5433    8.1697   -0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3802   -7.2571   -0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9907   -4.0088   -2.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9653   -4.9827   -0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8454   -3.9514    0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2423   -2.0944   -1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3622   -3.1257   -2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6711   -0.9289   -1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6457   -1.9028    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5258   -0.8715    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9227    0.9855   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0426   -0.0458   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2026    2.4630    1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7533    4.1887   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2311    4.5440   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6501    4.2020    1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6092    7.8628    1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 62  1  0  0  0  0
  1 63  1  0  0  0  0
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  7 70  1  0  0  0  0
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 60 96  1  0  0  0  0
M  END
$$$$

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Carboxybut-2-enoyl-CoA	ChEBI
Glutaconyl-1-CoA	ChEBI
Glutaconyl-CoA	Kegg
(e)-Glutaconyl-CoA	Kegg
(2E)-4-Carboxybut-2-enoyl-CoA	Kegg
Glutaconyl-coenzyme A	MeSH
Glutaconyl CoA	HMDB
Glutaconyl coenzyme A	HMDB
trans-Glutaconyl CoA	HMDB
trans-Glutaconyl coenzyme A	HMDB
trans-Glutaconyl-CoA	HMDB
trans-Glutaconyl-coenzyme A	HMDB

Chemical Formula

C₂₆H₄₀N₇O₁₉P₃S

Average Molecular Weight

879.62

Monoisotopic Molecular Weight

879.131254264

IUPAC Name

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

Traditional Name

glutaconyl-1-coa

CAS Registry Number

167357-83-7

SMILES

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

InChI Identifier

InChI=1S/C26H40N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h3,5,12-14,19-21,25,38-39H,4,6-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b5-3+/t14-,19-,20-,21+,25-/m1/s1

InChI Key

URTLOTISFJPPOU-DEGQQWIJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a 2-enoyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

2-enoyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Pentose phosphate
Pentose-5-phosphate
Ribonucleoside 3'-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
Alkyl phosphate
Fatty amide
Imidolactam
Monosaccharide
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Tetrahydrofuran
Imidazole
Heteroaromatic compound
Azole
Secondary carboxylic acid amide
Secondary alcohol
Amino acid
Carboxamide group
Amino acid or derivatives
Thiocarboxylic acid ester
Carbothioic s-ester
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Thiocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Sulfenyl compound
Organosulfur compound
Organic nitrogen compound
Alcohol
Amine
Carbonyl group
Primary amine
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

glutaconyl-CoA (CHEBI:15497 )

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 pathway:

Lipid metabolism pathway

Biochemical process:

Cellular process:

Cell signaling

Role

Biological role:

Industrial application:

Physical Properties

State

Solid

Experimental Molecular 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 Molecular Properties

Property	Value	Source
Water Solubility	3.24 g/L	ALOGPS
logP	-0.35	ALOGPS
logP	-5.4	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	3.8	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	400.93 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	188.8 m³·mol⁻¹	ChemAxon
Polarizability	78.44 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

Predicted Spectral Properties

Collision Cross Sections

Name	Adduct	Type	Data Source	Value	Reference

Retention Indices

Underivatized

Not Available

Derivatized

Not Available

Spectra

LC-MS/MS

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1912000130-bad2528f55845486ec97	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0913000000-f1770c613e8d38445e6c	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1901000000-24705b108f44454f66ab	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-02e9-2911030450-5345dae7983df2f713f0	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-4910010000-f867f63c8922e78ed5e0	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a7i-4900100000-bb243f20c4fb43f224d4	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01t9-0000000090-c0f91d42cc1a1f4cf39b	2021-09-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02bb-7400002790-e2c9647c8d18873ce02b	2021-09-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-003r-7102312920-b488ffbf02189a54294c	2021-09-08	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

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

FDB022535

KNApSAcK ID

Not Available

Chemspider ID

7822023

KEGG Compound ID

C02411

BioCyc ID

GLUTACONYL-COA

BiGG ID

Not Available

Wikipedia Link

Glutaconyl-CoA

METLIN ID

Not Available

PubChem Compound

9543050

PDB ID

Not Available

ChEBI ID

15497

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Lehnert W, Sass JO: Glutaconyl-CoA is the main toxic agent in glutaryl-CoA dehydrogenase deficiency (glutaric aciduria type I). Med Hypotheses. 2005;65(2):330-3. [PubMed:15922108 ]

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

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

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 Glutaconyl-CoA (HMDB0001290)

MOL for HMDB0001290 (Glutaconyl-CoA)

3D MOL for HMDB0001290 (Glutaconyl-CoA)

3D SDF for HMDB0001290 (Glutaconyl-CoA)

3D-SDF for HMDB0001290 (Glutaconyl-CoA)

PDB for HMDB0001290 (Glutaconyl-CoA)

3D PDB for HMDB0001290 (Glutaconyl-CoA)

SMILES for HMDB0001290 (Glutaconyl-CoA)

INCHI for HMDB0001290 (Glutaconyl-CoA)

Structure for HMDB0001290 (Glutaconyl-CoA)

3D Structure for HMDB0001290 (Glutaconyl-CoA)

Collision Cross Sections

Retention Indices

Underivatized

Derivatized

LC-MS/MS

Enzymes

Transporters