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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:21:00 UTC

Update Date

2021-09-26 23:07:58 UTC

HMDB ID

HMDB0254163

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lorglumide

Description

UDP-N-acetylmuramoyl-L-alanyl-D-glutamate belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. UDP-N-acetylmuramoyl-L-alanyl-D-glutamate is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on UDP-N-acetylmuramoyl-L-alanyl-D-glutamate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Lorglumide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lorglumide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  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
    0.6751    2.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    1.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552    3.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    3.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0253   -2.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0253    3.9757    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4050    3.6638    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4852    0.2338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350   -1.4811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8354   -2.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552   -3.3520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 15  2  0  0  0  0
 17 10  1  0  0  0  0
 18 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  4  0  0  0
 25 21  2  0  0  0  0
 26 13  1  0  0  0  0
 26 14  1  0  0  0  0
 26 22  1  0  0  0  0
 27 20  2  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30 22  2  0  0  0  0
M  END

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


  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
    0.6751    2.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    1.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552    3.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    3.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0253   -2.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0253    3.9757    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4050    3.6638    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4852    0.2338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350   -1.4811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8354   -2.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552   -3.3520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 15  2  0  0  0  0
 17 10  1  0  0  0  0
 18 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  4  0  0  0
 25 21  2  0  0  0  0
 26 13  1  0  0  0  0
 26 14  1  0  0  0  0
 26 22  1  0  0  0  0
 27 20  2  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254163

> <DATABASE_NAME>
hmdb

> <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

$$$$

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

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

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

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
UDP-N-Acetylmuramoyl-L-alanyl-D-glutamic acid	Generator
4-((3,4-Dichlorobenzoyl)amino)-5-(dipentylamino)-5-oxopentanoic acid	MeSH
CR-1409Lorglumide	ChEMBL
Lorglumide	MeSH

Chemical Formula

C₂₂H₃₂Cl₂N₂O₄

Average Molecular Weight

459.41

Monoisotopic Molecular Weight

458.1739129

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

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

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamic acid and derivatives

Alternative Parents

Substituents

Glutamic acid or derivatives
Hippuric acid or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
3-halobenzoic acid or derivatives
4-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
Benzamide
Benzoic acid or derivatives
Benzoyl
1,2-dichlorobenzene
Chlorobenzene
Halobenzene
Benzenoid
Aryl halide
Aryl chloride
N-acyl-amine
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organopnictogen compound
Organohalogen compound
Organochloride
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.52	ALOGPS
logP	5.95	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.09	ChemAxon
pKa (Strongest Basic)	1.55	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	90.2 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	120.1 m³·mol⁻¹	ChemAxon
Polarizability	49.63 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	212.486	30932474
DeepCCS	[M-H]-	209.904	30932474
DeepCCS	[M-2H]-	244.531	30932474
DeepCCS	[M+Na]+	220.823	30932474
AllCCS	[M+H]+	206.0	32859911
AllCCS	[M+H-H2O]+	204.3	32859911
AllCCS	[M+NH4]+	207.5	32859911
AllCCS	[M+Na]+	207.9	32859911
AllCCS	[M-H]-	197.4	32859911
AllCCS	[M+Na-2H]-	198.9	32859911
AllCCS	[M+HCOO]-	200.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lorglumide	CCCCCN(CCCCC)C(=O)C(CCC(O)=O)N=C(O)C1=CC(Cl)=C(Cl)C=C1	4636.5	Standard polar	33892256
Lorglumide	CCCCCN(CCCCC)C(=O)C(CCC(O)=O)N=C(O)C1=CC(Cl)=C(Cl)C=C1	2950.6	Standard non polar	33892256
Lorglumide	CCCCCN(CCCCC)C(=O)C(CCC(O)=O)N=C(O)C1=CC(Cl)=C(Cl)C=C1	3227.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lorglumide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9571000000-40b48c0b3ea7a04178b7	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lorglumide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lorglumide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lorglumide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lorglumide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lorglumide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lorglumide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lorglumide GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lorglumide 10V, Positive-QTOF	splash10-0a4i-0101900000-0de6330f521cb3f644ef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lorglumide 20V, Positive-QTOF	splash10-05fu-5921500000-9b9e73b3dfe57cea78c6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lorglumide 40V, Positive-QTOF	splash10-0006-9520000000-c0e5028615226a96ec0c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lorglumide 10V, Negative-QTOF	splash10-0a4i-0111900000-71c83d7488c5731896e6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lorglumide 20V, Negative-QTOF	splash10-07bf-1319400000-151906ea54979941cb2f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lorglumide 40V, Negative-QTOF	splash10-03dl-2922000000-a0c63a330bfc9c18d1a7	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

C00019578

Chemspider ID

3823

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3960

PDB ID

Not Available

ChEBI ID

88307

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Lorglumide (HMDB0254163)

MOL for HMDB0254163 (Lorglumide)

3D MOL for HMDB0254163 (Lorglumide)

3D SDF for HMDB0254163 (Lorglumide)

3D-SDF for HMDB0254163 (Lorglumide)

PDB for HMDB0254163 (Lorglumide)

3D PDB for HMDB0254163 (Lorglumide)

SMILES for HMDB0254163 (Lorglumide)

INCHI for HMDB0254163 (Lorglumide)

Structure for HMDB0254163 (Lorglumide)

3D Structure for HMDB0254163 (Lorglumide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra