Showing metabocard for UDP-N-Acetylmuramoyl-L-alanyl-D-glutamate (MMDBc0029816)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:42:55 UTC
Update Date2022-08-31 17:18:45 UTC
Metabolite IDMMDBc0029816
Metabolite Identification
Common NameUDP-N-Acetylmuramoyl-L-alanyl-D-glutamate
DescriptionUDP-n-acetylmuramoyl-L-alanyl-D-glutamate is a member of the chemical class known as Peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. UDP-N-acetylmuramoyl-L-alanyl-D-glutamate is a key component of peptidoglycan synthesis. The peptidoglycan synthesis pathway starts at the cytoplasm, where in six steps the peptidoglycan precursor a UDP-N-acetylmuramoyl-pentapeptide is synthesized. This precursor is then attached to the memberane acceptor all-trans-undecaprenyl phosphate, generating a N-acetylmuramoyl-pentapeptide-diphosphoundecaprenol, also known as lipid I. Another transferase then adds UDP-N-acetyl-alpha-D-glucosamine, yielding the complete monomeric unit a lipid , also known as lipid . This final lipid intermediate is transferred through the membrane. The peptidoglycan monomers are then polymerized on the outside surface by glycosyltransferases, which form the linear glycan chains, and transpeptidases, which catalyze the formation of peptide crosslinks. UDP-N-acetylmuramoyl-L-alanyl-D-glutamate:meso-diaminopimelate ligase is a cytoplasmic enzyme that catalyzes the addition of meso-diaminopimelic acid to nucleotide precursor UDP-N-acetylmuramoyl-L-alanyl-D-glutamate in the biosynthesis of bacterial cell-wall peptidoglycan. (PMID 11124264 )
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f121ca5fcf0>


  Mrv1533005221513362D          

 30 30  0  0  0  0            999 V2000
   -1.4852   -3.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8354   -3.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751   -3.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0253   -3.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050   -3.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552   -2.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050   -2.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451   -2.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0253    1.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953    2.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552   -1.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852   -1.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751   -2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751   -1.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2152   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for #<Metabolite:0x00007f121ca5fcf0>

HMDB0254163
     RDKit          3D
Lorglumide
 62 62  0  0  0  0  0  0  0  0999 V2000
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 30 62  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f121ca5fcf0>


  Mrv1533005221513362D          

 30 30  0  0  0  0            999 V2000
   -1.4852   -3.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8354   -3.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751   -3.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0253   -3.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050   -3.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4050   -2.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451   -2.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0253    1.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953    2.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552   -1.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852   -1.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1350    0.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350   -0.0779    0.0000 O   0  0  0  0  0  0  0  0  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
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 10  9  2  0  0  0  0
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 13  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
MMDBc0029816

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCN(CCCCC)C(=O)C(CCC(O)=O)N=C(O)C1=CC(Cl)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H32Cl2N2O4/c1-3-5-7-13-26(14-8-6-4-2)22(30)19(11-12-20(27)28)25-21(29)16-9-10-17(23)18(24)15-16/h9-10,15,19H,3-8,11-14H2,1-2H3,(H,25,29)(H,27,28)

> <INCHI_KEY>
IEKOTSCYBBDIJC-UHFFFAOYSA-N

> <FORMULA>
C22H32Cl2N2O4

> <MOLECULAR_WEIGHT>
459.41

> <EXACT_MASS>
458.1739129

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
49.63088949466562

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[(3,4-dichlorophenyl)(hydroxy)methylidene]amino}-4-(dipentylcarbamoyl)butanoic acid

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
5.946197378333334

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.63986597963898

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.090177732816888

> <JCHEM_PKA_STRONGEST_BASIC>
1.5474762152307853

> <JCHEM_POLAR_SURFACE_AREA>
90.20000000000002

> <JCHEM_REFRACTIVITY>
120.09809999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(3,4-dichlorophenyl)(hydroxy)methylidene]amino}-4-(dipentylcarbamoyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f121ca5fcf0>

HMDB0254163
     RDKit          3D
Lorglumide
 62 62  0  0  0  0  0  0  0  0999 V2000
   -3.8395    3.9189   -2.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245    3.9044   -0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7914    2.4811   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168    2.3766    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7024    1.0019    1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916   -0.0169    0.3359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979   -0.7809   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6986   -2.0242    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461   -2.7345   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2265   -3.9965    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0770   -4.9367    0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882   -0.2993    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3900   -1.2012   -0.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    0.3490    0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704   -0.3035    2.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6264    0.4546    2.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0105   -0.0490    4.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9581    0.4985    4.7312 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3614   -1.1097    4.7244 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    0.0473    0.0899 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9175    0.8384   -0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767    2.0257   -1.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440    0.4670   -1.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7314    1.2736   -2.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856    0.9341   -3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5014   -0.2581   -2.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9926   -0.7507   -3.5964 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9464   -1.0826   -1.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6969   -2.6075   -1.4116 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7847   -0.7136   -1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9068    2.8900   -2.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6006    4.6801   -2.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8286    4.1109   -1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0328    4.6454   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363    4.1134   -1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7954    2.2081   -0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915    1.8730   -1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157    2.7256    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720    3.0507    1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943    0.6923    1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443    1.1126    2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8436   -1.1465   -1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2428   -0.2217   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8290   -2.7033    0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0902   -1.7955    1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5978   -2.0617   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936   -3.0111   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7247   -3.7788    1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9355   -4.4832   -0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4835   -5.9292    0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3672   -4.5323    1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5144   -5.0723   -0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1392    1.4475    0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8140   -1.3472    1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5934   -0.4037    2.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484    0.4655    2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787    1.5148    2.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570   -1.1277    4.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448    1.9667   -1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2483    2.2070   -2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3263    1.5819   -3.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3744   -1.3776   -0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 14 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 30 23  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 11 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 19 58  1  0
 22 59  1  0
 24 60  1  0
 25 61  1  0
 30 62  1  0
M  END
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PDB for #<Metabolite:0x00007f121ca5fcf0>

HEADER    PROTEIN                                 22-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-15         0                                  
HETATM    1  C   UNK     0      -2.772  -7.421   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.293  -6.548   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.260  -7.130   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.781  -6.257   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.756  -5.675   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.276  -4.802   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.756  -5.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.764  -4.511   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.781   3.347   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.285   4.802   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.276  -2.183   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.772  -3.638   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.260  -3.929   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.260  -3.056   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.260   4.220   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.268   3.056   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.276   5.966   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.764   5.675   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.268  -1.018   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.781  -4.802   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.764   1.601   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.756  -1.309   0.000  0.00  0.00           C+0
HETATM   23 Cl   UNK     0       3.781   7.421   0.000  0.00  0.00          Cl+0
HETATM   24 Cl   UNK     0       0.756   6.839   0.000  0.00  0.00          Cl+0
HETATM   25  N   UNK     0       2.772   0.436   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       0.252  -2.765   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0       5.293  -4.511   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.276  -6.257   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.252   1.309   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.252  -0.145   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   13                                                       
CONECT    8    6   14                                                       
CONECT    9   10   16                                                       
CONECT   10    9   17                                                       
CONECT   11   12   19                                                       
CONECT   12   11   20                                                       
CONECT   13    7   26                                                       
CONECT   14    8   26                                                       
CONECT   15   16   18                                                       
CONECT   16    9   15   21                                                  
CONECT   17   10   18   23                                                  
CONECT   18   15   17   24                                                  
CONECT   19   11   22   25                                                  
CONECT   20   12   27   28                                                  
CONECT   21   16   25   29                                                  
CONECT   22   19   26   30                                                  
CONECT   23   17                                                            
CONECT   24   18                                                            
CONECT   25   19   21                                                       
CONECT   26   13   14   22                                                  
CONECT   27   20                                                            
CONECT   28   20                                                            
CONECT   29   21                                                            
CONECT   30   22                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END
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3D PDB for #<Metabolite:0x00007f121ca5fcf0>

COMPND    HMDB0254163
HETATM    1  C1  UNL     1      -3.839   3.919  -2.132  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.825   3.904  -0.995  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.791   2.481  -0.475  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.817   2.377   0.648  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.702   1.002   1.258  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.292  -0.017   0.336  1.00  0.00           N  
HETATM    7  C6  UNL     1      -2.298  -0.781  -0.403  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.699  -2.024   0.387  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.746  -2.734  -0.481  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.226  -3.997   0.203  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.077  -4.937   0.431  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.088  -0.299   0.139  1.00  0.00           C  
HETATM   13  O1  UNL     1       0.390  -1.201  -0.726  1.00  0.00           O  
HETATM   14  C12 UNL     1       1.202   0.349   0.835  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.470  -0.303   2.200  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.626   0.455   2.806  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.010  -0.049   4.125  1.00  0.00           C  
HETATM   18  O2  UNL     1       3.958   0.499   4.731  1.00  0.00           O  
HETATM   19  O3  UNL     1       2.361  -1.110   4.724  1.00  0.00           O  
HETATM   20  N2  UNL     1       2.444   0.047   0.090  1.00  0.00           N  
HETATM   21  C16 UNL     1       2.917   0.838  -0.782  1.00  0.00           C  
HETATM   22  O4  UNL     1       2.277   2.026  -1.066  1.00  0.00           O  
HETATM   23  C17 UNL     1       4.144   0.467  -1.470  1.00  0.00           C  
HETATM   24  C18 UNL     1       4.731   1.274  -2.438  1.00  0.00           C  
HETATM   25  C19 UNL     1       5.886   0.934  -3.092  1.00  0.00           C  
HETATM   26  C20 UNL     1       6.501  -0.258  -2.786  1.00  0.00           C  
HETATM   27 CL1  UNL     1       7.993  -0.751  -3.596  1.00  0.00          CL  
HETATM   28  C21 UNL     1       5.946  -1.083  -1.831  1.00  0.00           C  
HETATM   29 CL2  UNL     1       6.697  -2.608  -1.412  1.00  0.00          CL  
HETATM   30  C22 UNL     1       4.785  -0.714  -1.190  1.00  0.00           C  
HETATM   31  H1  UNL     1      -3.907   2.890  -2.586  1.00  0.00           H  
HETATM   32  H2  UNL     1      -3.601   4.680  -2.893  1.00  0.00           H  
HETATM   33  H3  UNL     1      -4.829   4.111  -1.667  1.00  0.00           H  
HETATM   34  H4  UNL     1      -3.033   4.645  -0.226  1.00  0.00           H  
HETATM   35  H5  UNL     1      -1.836   4.113  -1.467  1.00  0.00           H  
HETATM   36  H6  UNL     1      -3.795   2.208  -0.117  1.00  0.00           H  
HETATM   37  H7  UNL     1      -2.491   1.873  -1.368  1.00  0.00           H  
HETATM   38  H8  UNL     1      -0.816   2.726   0.370  1.00  0.00           H  
HETATM   39  H9  UNL     1      -2.172   3.051   1.461  1.00  0.00           H  
HETATM   40  H10 UNL     1      -2.694   0.692   1.713  1.00  0.00           H  
HETATM   41  H11 UNL     1      -1.044   1.113   2.141  1.00  0.00           H  
HETATM   42  H12 UNL     1      -1.844  -1.146  -1.342  1.00  0.00           H  
HETATM   43  H13 UNL     1      -3.243  -0.222  -0.545  1.00  0.00           H  
HETATM   44  H14 UNL     1      -1.829  -2.703   0.440  1.00  0.00           H  
HETATM   45  H15 UNL     1      -3.090  -1.796   1.376  1.00  0.00           H  
HETATM   46  H16 UNL     1      -4.598  -2.062  -0.708  1.00  0.00           H  
HETATM   47  H17 UNL     1      -3.294  -3.011  -1.455  1.00  0.00           H  
HETATM   48  H18 UNL     1      -4.725  -3.779   1.157  1.00  0.00           H  
HETATM   49  H19 UNL     1      -4.936  -4.483  -0.498  1.00  0.00           H  
HETATM   50  H20 UNL     1      -3.483  -5.929   0.720  1.00  0.00           H  
HETATM   51  H21 UNL     1      -2.367  -4.532   1.166  1.00  0.00           H  
HETATM   52  H22 UNL     1      -2.514  -5.072  -0.530  1.00  0.00           H  
HETATM   53  H23 UNL     1       1.139   1.447   0.914  1.00  0.00           H  
HETATM   54  H24 UNL     1       1.814  -1.347   1.919  1.00  0.00           H  
HETATM   55  H25 UNL     1       0.593  -0.404   2.824  1.00  0.00           H  
HETATM   56  H26 UNL     1       3.448   0.465   2.081  1.00  0.00           H  
HETATM   57  H27 UNL     1       2.279   1.515   2.941  1.00  0.00           H  
HETATM   58  H28 UNL     1       1.357  -1.128   4.763  1.00  0.00           H  
HETATM   59  H29 UNL     1       1.445   1.967  -1.652  1.00  0.00           H  
HETATM   60  H30 UNL     1       4.248   2.207  -2.677  1.00  0.00           H  
HETATM   61  H31 UNL     1       6.326   1.582  -3.846  1.00  0.00           H  
HETATM   62  H32 UNL     1       4.374  -1.378  -0.449  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7   12
CONECT    7    8   42   43
CONECT    8    9   44   45
CONECT    9   10   46   47
CONECT   10   11   48   49
CONECT   11   50   51   52
CONECT   12   13   13   14
CONECT   14   15   20   53
CONECT   15   16   54   55
CONECT   16   17   56   57
CONECT   17   18   18   19
CONECT   19   58
CONECT   20   21   21
CONECT   21   22   23
CONECT   22   59
CONECT   23   24   24   30
CONECT   24   25   60
CONECT   25   26   26   61
CONECT   26   27   28
CONECT   28   29   30   30
CONECT   30   62
END
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SMILES for #<Metabolite:0x00007f121ca5fcf0>

CCCCCN(CCCCC)C(=O)C(CCC(O)=O)N=C(O)C1=CC(Cl)=C(Cl)C=C1
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INCHI for #<Metabolite:0x00007f121ca5fcf0>

InChI=1S/C22H32Cl2N2O4/c1-3-5-7-13-26(14-8-6-4-2)22(30)19(11-12-20(27)28)25-21(29)16-9-10-17(23)18(24)15-16/h9-10,15,19H,3-8,11-14H2,1-2H3,(H,25,29)(H,27,28)
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Synonyms
ValueSource
UDP-N-Acetylmuramoyl-L-alanyl-D-glutamic acidGenerator
4-((3,4-Dichlorobenzoyl)amino)-5-(dipentylamino)-5-oxopentanoic acidMeSH
CR-1409LorglumideChEMBL
LorglumideMeSH
Molecular FormulaC22H32Cl2N2O4
Average Mass459.41
Monoisotopic Mass458.1739129
IUPAC Name4-{[(3,4-dichlorophenyl)(hydroxy)methylidene]amino}-4-(dipentylcarbamoyl)butanoic acid
Traditional Name4-{[(3,4-dichlorophenyl)(hydroxy)methylidene]amino}-4-(dipentylcarbamoyl)butanoic acid
CAS Registry Number17088-64-1
SMILES
CCCCCN(CCCCC)C(=O)C(CCC(O)=O)N=C(O)C1=CC(Cl)=C(Cl)C=C1
InChI Identifier
InChI=1S/C22H32Cl2N2O4/c1-3-5-7-13-26(14-8-6-4-2)22(30)19(11-12-20(27)28)25-21(29)16-9-10-17(23)18(24)15-16/h9-10,15,19H,3-8,11-14H2,1-2H3,(H,25,29)(H,27,28)
InChI KeyIEKOTSCYBBDIJC-UHFFFAOYSA-N