Showing metabocard for Glutaryl-CoA (MMDBc0029622)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:34:56 UTC
Update Date2024-04-30 19:39:23 UTC
Metabolite IDMMDBc0029622
Metabolite Identification
Common NameGlutaryl-CoA
DescriptionGlutaryl-coenzyme A (or Glutaryl-CoA) is an intermediate in the metabolism of lysine and tryptophan.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00005645c9c125b8>


  Mrv1652309042000212D          

 56 58  0  0  1  0            999 V2000
    0.4451    3.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062    1.6618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9963    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491    3.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1469    0.8860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5758    2.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963    3.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7190    2.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735    4.3445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9881    0.8860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3389    0.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494    1.6741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7190    4.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211    1.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294    3.9279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7190    5.1610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2864    0.3022    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1481    1.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028    1.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0909    0.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2906   -0.5267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4629    1.3678    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4629   -0.3756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4751    2.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2917    1.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4587   -2.0578    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6012   -2.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4710   -3.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2876   -2.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8868   -1.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1762   -2.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617   -1.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599   -2.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049   -1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472   -2.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617   -0.8043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0327   -1.6292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472   -2.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819   -2.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924   -1.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068   -2.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215   -1.6292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068   -2.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359   -2.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506   -1.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650   -2.0415    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6755   -1.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3900   -2.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6755   -0.8043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1046   -1.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8191   -2.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5337   -1.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2441   -2.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.8043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  6  0  0  0
 12 16  1  1  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
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 28 29  1  0  0  0  0
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 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
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 44 46  1  0  0  0  0
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 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
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 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00005645c9c125b8>

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3D SDF for #<Metabolite:0x00005645c9c125b8>

  Mrv1652309042000212D          

 56 58  0  0  1  0            999 V2000
    0.4451    3.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062    1.6618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9963    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491    3.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1469    0.8860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5758    2.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963    3.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7190    2.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735    4.3445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9881    0.8860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3389    0.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494    1.6741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7190    4.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211    1.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294    3.9279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7190    5.1610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2864    0.3022    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1481    1.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028    1.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0909    0.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4587   -2.0578    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6012   -2.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4710   -3.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2876   -2.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8868   -1.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1762   -2.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617   -1.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2049   -1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472   -2.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617   -0.8043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0327   -1.6292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472   -2.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819   -2.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924   -1.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068   -2.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215   -1.6292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068   -2.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359   -2.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506   -1.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650   -2.0415    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6755   -1.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3900   -2.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6755   -0.8043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1046   -1.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8191   -2.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5337   -1.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2441   -2.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.8043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  6  0  0  0
 12 16  1  1  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029622

> <DATABASE_NAME>
MIME

> <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(O)C(=O)NCCC(=O)NCCSC(=O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H42N7O19P3S/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/h12-14,19-21,25,38-39H,3-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,19-,20-,21?,25-/m1/s1

> <INCHI_KEY>
SYKWLIJQEHRDNH-KRPIADGTSA-N

> <FORMULA>
C26H42N7O19P3S

> <MOLECULAR_WEIGHT>
881.633

> <EXACT_MASS>
881.146902423

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
78.93633493544789

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[2-(3-{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-oxopentanoic acid

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-5.612319884004058

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.8982436382603725

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8208079540070483

> <JCHEM_PKA_STRONGEST_BASIC>
3.8397360419820097

> <JCHEM_POLAR_SURFACE_AREA>
400.9299999999999

> <JCHEM_REFRACTIVITY>
187.70230000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({2-[3-(3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-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-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00005645c9c125b8>
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PDB for #<Metabolite:0x00005645c9c125b8>
HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  N   UNK     0       0.831   5.777   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.198   3.102   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.860   5.777   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.838   7.332   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.274   1.654   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.075   4.024   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.860   7.332   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -3.209   4.985   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      -0.510   8.110   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -1.845   1.654   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.633   0.412   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.332   3.125   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.209   8.102   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.535   5.777   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.630   0.556   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.773   3.575   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -4.535   7.332   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      -3.209   9.634   0.000  0.00  0.00           N+0
HETATM   19  P   UNK     0      -4.268   0.564   0.000  0.00  0.00           P+0
HETATM   20  O   UNK     0      -5.876   2.584   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.299   2.088   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.770   0.526   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.276  -0.983   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      -8.331   2.553   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      -8.331  -0.701   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -8.353   4.055   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -9.878   2.576   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      -8.323  -3.841   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      -6.722  -3.811   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -8.346  -5.663   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -9.870  -3.811   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.389  -3.041   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.062  -3.811   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.728  -3.041   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.032  -5.358   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.116  -2.149   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.395  -3.811   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.728  -1.501   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      -0.061  -3.041   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0      -1.395  -5.351   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.273  -3.811   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.599  -3.041   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.933  -3.811   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       5.267  -3.041   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0       3.933  -5.351   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.600  -3.811   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.934  -3.041   0.000  0.00  0.00           C+0
HETATM   48  S   UNK     0       9.268  -3.811   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0      10.594  -3.041   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.928  -3.811   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      10.594  -1.501   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      13.262  -3.041   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.596  -3.811   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      15.930  -3.041   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      17.256  -3.811   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      15.922  -1.501   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10   11                                                  
CONECT    6    2   12                                                       
CONECT    7    3   13    9                                                  
CONECT    8    3   14                                                       
CONECT    9    4    7                                                       
CONECT   10    5   15   12                                                  
CONECT   11    5                                                            
CONECT   12    6   16   10                                                  
CONECT   13    7   17   18                                                  
CONECT   14    8   17                                                       
CONECT   15   10   19                                                       
CONECT   16   12   20                                                       
CONECT   17   13   14                                                       
CONECT   18   13                                                            
CONECT   19   15   21   22   23                                             
CONECT   20   16   24                                                       
CONECT   21   19                                                            
CONECT   22   19                                                            
CONECT   23   19                                                            
CONECT   24   20   25   26   27                                             
CONECT   25   24   28                                                       
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   25   29   30   31                                             
CONECT   29   28   32                                                       
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33   37   38                                                  
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   34   39   40                                                  
CONECT   38   34                                                            
CONECT   39   37   41                                                       
CONECT   40   37                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43   46                                                       
CONECT   45   43                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49   52                                                       
CONECT   51   49                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  116    0
END

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3D PDB for #<Metabolite:0x00005645c9c125b8>
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SMILES for #<Metabolite:0x00005645c9c125b8>
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(O)C(=O)NCCC(=O)NCCSC(=O)CCCC(O)=O
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INCHI for #<Metabolite:0x00005645c9c125b8>
InChI=1S/C26H42N7O19P3S/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/h12-14,19-21,25,38-39H,3-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,19-,20-,21?,25-/m1/s1
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Synonyms
ValueSource
Glutaryl-coenzyme AHMDB
Molecular FormulaC26H42N7O19P3S
Average Mass881.633
Monoisotopic Mass881.146902423
IUPAC Name5-{[2-(3-{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-oxopentanoic acid
Traditional Name5-({2-[3-(3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-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-oxopentanoic acid
CAS Registry Number103192-48-9
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(O)C(=O)NCCC(=O)NCCSC(=O)CCCC(O)=O
InChI Identifier
InChI=1S/C26H42N7O19P3S/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/h12-14,19-21,25,38-39H,3-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,19-,20-,21?,25-/m1/s1
InChI KeySYKWLIJQEHRDNH-KRPIADGTSA-N