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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:23:29 UTC

Update Date

2021-09-26 23:02:54 UTC

HMDB ID

HMDB0251088

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dexloxiglumide

Description

LOXIGLUMIDE 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. Based on a literature review a significant number of articles have been published on LOXIGLUMIDE. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dexloxiglumide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dexloxiglumide 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

  Mrv1572004221606522D          

 30 30  0  0  0  0            999 V2000
    1.6977   -3.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412    2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6588   -2.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257   -1.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8869   -1.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704    1.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258    2.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    3.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901    1.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538   -0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092    0.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    1.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    3.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6927    2.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0812    3.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481    4.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570    1.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620    2.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016    2.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182    0.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754    4.3250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3092    5.0818    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0373    1.7182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149    0.0700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2009    3.6775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563    2.4077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347    2.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3124    0.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  6  1  0  0  0  0
 15  7  1  0  0  0  0
 15 14  2  0  0  0  0
 16  8  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  4  0  0  0
 24 20  2  0  0  0  0
 25 11  1  0  0  0  0
 25 12  1  0  0  0  0
 25 21  1  0  0  0  0
 26 19  2  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  2  0  0  0  0
 30  2  1  0  0  0  0
 30 13  1  0  0  0  0
M  END

HMDB0251088
     RDKit          3D
Dexloxiglumide
 60 60  0  0  0  0  0  0  0  0999 V2000
   -4.9868    3.1208   -1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9902    3.9677   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2598    3.2114    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860    2.0276    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643    1.2789    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683    0.1515    0.6497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5558   -1.1773    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259   -1.5795   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455   -2.9166   -0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218   -3.2116   -0.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9880   -3.2657    1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3714    0.3782    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8526    1.5624    0.3693 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404   -0.6096   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904   -0.0694   -1.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042    0.0892   -2.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009    0.6580   -3.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121    0.9086   -3.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750    0.8963   -4.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5558   -0.3800    0.5628 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318   -1.2164    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865   -2.3641   -0.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6858   -0.9122    1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7416   -1.7929    1.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8454   -1.4947    2.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9185   -0.3599    2.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3412   -0.0149    3.9414 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8470    0.5089    2.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9470    1.9461    3.9130 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7450    0.2250    2.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5429    2.4627   -1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6025    2.5578   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7105    3.7817   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946    4.4428   -1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5329    4.7942    0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9548    2.7797    1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6052    3.9211    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775    1.3856   -0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113    2.3555   -0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523    0.9717    1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708    2.0075    1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8061   -1.9160    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3360   -1.1518    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477   -1.5786   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8268   -0.7731   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9428   -3.7357   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0342   -3.0482   -1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2525   -3.9494    1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0218   -3.7939    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0781   -2.3423    1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210   -1.6374   -0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975   -0.7417   -2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919    0.9165   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360    0.7204   -2.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185   -0.9256   -2.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2991    0.1662   -5.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452   -3.2788    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7629   -2.7071    0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6803   -2.2024    2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9210    0.9529    2.1686 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
 11 48  1  0
 11 49  1  0
 11 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 19 56  1  0
 22 57  1  0
 24 58  1  0
 25 59  1  0
 30 60  1  0
M  END

  Mrv1572004221606522D          

 30 30  0  0  0  0            999 V2000
    1.6977   -3.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412    2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6588   -2.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257   -1.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8869   -1.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704    1.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258    2.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    3.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901    1.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538   -0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092    0.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    1.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    3.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6927    2.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0812    3.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481    4.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570    1.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620    2.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016    2.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182    0.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754    4.3250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3092    5.0818    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0373    1.7182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149    0.0700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2009    3.6775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563    2.4077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347    2.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3124    0.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  6  1  0  0  0  0
 15  7  1  0  0  0  0
 15 14  2  0  0  0  0
 16  8  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  4  0  0  0
 24 20  2  0  0  0  0
 25 11  1  0  0  0  0
 25 12  1  0  0  0  0
 25 21  1  0  0  0  0
 26 19  2  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  2  0  0  0  0
 30  2  1  0  0  0  0
 30 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251088

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H30Cl2N2O5/c1-3-4-5-11-25(12-6-13-30-2)21(29)18(9-10-19(26)27)24-20(28)15-7-8-16(22)17(23)14-15/h7-8,14,18H,3-6,9-13H2,1-2H3,(H,24,28)(H,26,27)

> <INCHI_KEY>
QNQZBKQEIFTHFZ-UHFFFAOYSA-N

> <FORMULA>
C21H30Cl2N2O5

> <MOLECULAR_WEIGHT>
461.38

> <EXACT_MASS>
460.1531775

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
48.321408934844904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
4.190713929333333

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.554515453825008

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.051242422862382

> <JCHEM_PKA_STRONGEST_BASIC>
1.4456055250058606

> <JCHEM_POLAR_SURFACE_AREA>
99.43000000000002

> <JCHEM_REFRACTIVITY>
117.53239999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
loxiglumide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251088
     RDKit          3D
Dexloxiglumide
 60 60  0  0  0  0  0  0  0  0999 V2000
   -4.9868    3.1208   -1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9902    3.9677   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2598    3.2114    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860    2.0276    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643    1.2789    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683    0.1515    0.6497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5558   -1.1773    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259   -1.5795   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455   -2.9166   -0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218   -3.2116   -0.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9880   -3.2657    1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3714    0.3782    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8526    1.5624    0.3693 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404   -0.6096   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904   -0.0694   -1.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042    0.0892   -2.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009    0.6580   -3.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121    0.9086   -3.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750    0.8963   -4.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5558   -0.3800    0.5628 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318   -1.2164    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865   -2.3641   -0.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6858   -0.9122    1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7416   -1.7929    1.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8454   -1.4947    2.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9185   -0.3599    2.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3412   -0.0149    3.9414 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8470    0.5089    2.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9470    1.9461    3.9130 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7450    0.2250    2.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5429    2.4627   -1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6025    2.5578   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7105    3.7817   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946    4.4428   -1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5329    4.7942    0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9548    2.7797    1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6052    3.9211    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775    1.3856   -0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113    2.3555   -0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523    0.9717    1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708    2.0075    1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8061   -1.9160    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3360   -1.1518    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477   -1.5786   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8268   -0.7731   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9428   -3.7357   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0342   -3.0482   -1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2525   -3.9494    1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0218   -3.7939    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0781   -2.3423    1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210   -1.6374   -0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975   -0.7417   -2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919    0.9165   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360    0.7204   -2.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185   -0.9256   -2.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2991    0.1662   -5.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452   -3.2788    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7629   -2.7071    0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6803   -2.2024    2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9210    0.9529    2.1686 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
 11 48  1  0
 11 49  1  0
 11 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 19 56  1  0
 22 57  1  0
 24 58  1  0
 25 59  1  0
 30 60  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       3.169  -5.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.117   4.531   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.096  -4.359   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.728  -3.652   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.656  -2.114   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.438   2.501   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.661   4.871   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.957   5.703   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.595   3.082   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.287  -1.408   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.511   0.963   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.734   3.333   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.220   7.116   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.293   5.578   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.885   7.241   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.516   7.948   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.226   2.375   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.036   5.326   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.003   4.746   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.154   0.837   0.000  0.00  0.00           C+0
HETATM   22 Cl   UNK     0       5.181   8.073   0.000  0.00  0.00          Cl+0
HETATM   23 Cl   UNK     0       2.444   9.486   0.000  0.00  0.00          Cl+0
HETATM   24  N   UNK     0       0.070   3.207   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       0.215   0.131   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      -4.108   6.865   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -5.332   4.494   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.371   5.452   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.450   0.005   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       3.579   4.620   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   30                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4   11                                                       
CONECT    6   12   13                                                       
CONECT    7    8   15                                                       
CONECT    8    7   16                                                       
CONECT    9   10   18                                                       
CONECT   10    9   19                                                       
CONECT   11    5   25                                                       
CONECT   12    6   25                                                       
CONECT   13    6   30                                                       
CONECT   14   15   17                                                       
CONECT   15    7   14   20                                                  
CONECT   16    8   17   22                                                  
CONECT   17   14   16   23                                                  
CONECT   18    9   21   24                                                  
CONECT   19   10   26   27                                                  
CONECT   20   15   24   28                                                  
CONECT   21   18   25   29                                                  
CONECT   22   16                                                            
CONECT   23   17                                                            
CONECT   24   18   20                                                       
CONECT   25   11   12   21                                                  
CONECT   26   19                                                            
CONECT   27   19                                                            
CONECT   28   20                                                            
CONECT   29   21                                                            
CONECT   30    2   13                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

COMPND    HMDB0251088
HETATM    1  C1  UNL     1      -4.987   3.121  -1.200  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.990   3.968  -0.460  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.260   3.211   0.618  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.486   2.028   0.028  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.764   1.279   1.087  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.968   0.151   0.650  1.00  0.00           N  
HETATM    7  C6  UNL     1      -1.556  -1.177   0.724  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.126  -1.579  -0.567  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.746  -2.917  -0.717  1.00  0.00           C  
HETATM   10  O1  UNL     1      -3.822  -3.212  -0.020  1.00  0.00           O  
HETATM   11  C9  UNL     1      -3.988  -3.266   1.296  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.371   0.378   0.270  1.00  0.00           C  
HETATM   13  O2  UNL     1       0.853   1.562   0.369  1.00  0.00           O  
HETATM   14  C11 UNL     1       1.340  -0.610  -0.246  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.790  -0.069  -1.620  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.704   0.089  -2.609  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.301   0.658  -3.876  1.00  0.00           C  
HETATM   18  O3  UNL     1       2.512   0.909  -3.953  1.00  0.00           O  
HETATM   19  O4  UNL     1       0.475   0.896  -4.953  1.00  0.00           O  
HETATM   20  N2  UNL     1       2.556  -0.380   0.563  1.00  0.00           N  
HETATM   21  C15 UNL     1       3.532  -1.216   0.550  1.00  0.00           C  
HETATM   22  O5  UNL     1       3.486  -2.364  -0.219  1.00  0.00           O  
HETATM   23  C16 UNL     1       4.686  -0.912   1.374  1.00  0.00           C  
HETATM   24  C17 UNL     1       5.742  -1.793   1.377  1.00  0.00           C  
HETATM   25  C18 UNL     1       6.845  -1.495   2.169  1.00  0.00           C  
HETATM   26  C19 UNL     1       6.918  -0.360   2.945  1.00  0.00           C  
HETATM   27 CL1  UNL     1       8.341  -0.015   3.941  1.00  0.00          CL  
HETATM   28  C20 UNL     1       5.847   0.509   2.927  1.00  0.00           C  
HETATM   29 CL2  UNL     1       5.947   1.946   3.913  1.00  0.00          CL  
HETATM   30  C21 UNL     1       4.745   0.225   2.144  1.00  0.00           C  
HETATM   31  H1  UNL     1      -4.543   2.463  -1.952  1.00  0.00           H  
HETATM   32  H2  UNL     1      -5.603   2.558  -0.442  1.00  0.00           H  
HETATM   33  H3  UNL     1      -5.711   3.782  -1.721  1.00  0.00           H  
HETATM   34  H4  UNL     1      -3.295   4.443  -1.180  1.00  0.00           H  
HETATM   35  H5  UNL     1      -4.533   4.794   0.037  1.00  0.00           H  
HETATM   36  H6  UNL     1      -3.955   2.780   1.364  1.00  0.00           H  
HETATM   37  H7  UNL     1      -2.605   3.921   1.143  1.00  0.00           H  
HETATM   38  H8  UNL     1      -3.277   1.386  -0.406  1.00  0.00           H  
HETATM   39  H9  UNL     1      -1.811   2.356  -0.769  1.00  0.00           H  
HETATM   40  H10 UNL     1      -2.452   0.972   1.934  1.00  0.00           H  
HETATM   41  H11 UNL     1      -1.071   2.007   1.610  1.00  0.00           H  
HETATM   42  H12 UNL     1      -0.806  -1.916   1.114  1.00  0.00           H  
HETATM   43  H13 UNL     1      -2.336  -1.152   1.510  1.00  0.00           H  
HETATM   44  H14 UNL     1      -1.248  -1.579  -1.307  1.00  0.00           H  
HETATM   45  H15 UNL     1      -2.827  -0.773  -0.925  1.00  0.00           H  
HETATM   46  H16 UNL     1      -1.943  -3.736  -0.620  1.00  0.00           H  
HETATM   47  H17 UNL     1      -3.034  -3.048  -1.834  1.00  0.00           H  
HETATM   48  H18 UNL     1      -3.252  -3.949   1.823  1.00  0.00           H  
HETATM   49  H19 UNL     1      -5.022  -3.794   1.450  1.00  0.00           H  
HETATM   50  H20 UNL     1      -4.078  -2.342   1.847  1.00  0.00           H  
HETATM   51  H21 UNL     1       1.021  -1.637  -0.271  1.00  0.00           H  
HETATM   52  H22 UNL     1       2.598  -0.742  -2.013  1.00  0.00           H  
HETATM   53  H23 UNL     1       2.292   0.916  -1.484  1.00  0.00           H  
HETATM   54  H24 UNL     1      -0.136   0.720  -2.276  1.00  0.00           H  
HETATM   55  H25 UNL     1       0.319  -0.926  -2.868  1.00  0.00           H  
HETATM   56  H26 UNL     1       0.299   0.166  -5.608  1.00  0.00           H  
HETATM   57  H27 UNL     1       3.345  -3.279   0.210  1.00  0.00           H  
HETATM   58  H28 UNL     1       5.763  -2.707   0.795  1.00  0.00           H  
HETATM   59  H29 UNL     1       7.680  -2.202   2.164  1.00  0.00           H  
HETATM   60  H30 UNL     1       3.921   0.953   2.169  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
CONECT   11   48   49   50
CONECT   12   13   13   14
CONECT   14   15   20   51
CONECT   15   16   52   53
CONECT   16   17   54   55
CONECT   17   18   18   19
CONECT   19   56
CONECT   20   21   21
CONECT   21   22   23
CONECT   22   57
CONECT   23   24   24   30
CONECT   24   25   58
CONECT   25   26   26   59
CONECT   26   27   28
CONECT   28   29   30   30
CONECT   30   60
END

HMDB0251088
     RDKit          3D
Dexloxiglumide
 60 60  0  0  0  0  0  0  0  0999 V2000
   -4.9868    3.1208   -1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9902    3.9677   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2598    3.2114    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860    2.0276    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643    1.2789    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683    0.1515    0.6497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5558   -1.1773    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259   -1.5795   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455   -2.9166   -0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218   -3.2116   -0.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9880   -3.2657    1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3714    0.3782    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8526    1.5624    0.3693 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404   -0.6096   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904   -0.0694   -1.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042    0.0892   -2.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009    0.6580   -3.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121    0.9086   -3.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750    0.8963   -4.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5558   -0.3800    0.5628 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318   -1.2164    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865   -2.3641   -0.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6858   -0.9122    1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7416   -1.7929    1.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8454   -1.4947    2.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9185   -0.3599    2.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3412   -0.0149    3.9414 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8470    0.5089    2.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9470    1.9461    3.9130 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7450    0.2250    2.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5429    2.4627   -1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6025    2.5578   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7105    3.7817   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946    4.4428   -1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5329    4.7942    0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9548    2.7797    1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6052    3.9211    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775    1.3856   -0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113    2.3555   -0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523    0.9717    1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708    2.0075    1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8061   -1.9160    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3360   -1.1518    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477   -1.5786   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8268   -0.7731   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9428   -3.7357   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0342   -3.0482   -1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2525   -3.9494    1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0218   -3.7939    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0781   -2.3423    1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210   -1.6374   -0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975   -0.7417   -2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919    0.9165   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360    0.7204   -2.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185   -0.9256   -2.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2991    0.1662   -5.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452   -3.2788    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7629   -2.7071    0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6803   -2.2024    2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9210    0.9529    2.1686 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
 11 48  1  0
 11 49  1  0
 11 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 19 56  1  0
 22 57  1  0
 24 58  1  0
 25 59  1  0
 30 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(3,4-Dichlorobenzoylamino)-5-(N-3-methoxypropylpentylamino)-5-oxopentanoic acid	MeSH
Loxiglumide	MeSH
4-{[(3,4-dichlorophenyl)(hydroxy)methylidene]amino}-4-[(3-methoxypropyl)(pentyl)carbamoyl]butanoate	Generator

Chemical Formula

C₂₁H₃₀Cl₂N₂O₅

Average Molecular Weight

461.38

Monoisotopic Molecular Weight

460.1531775

IUPAC Name

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

Traditional Name

loxiglumide

CAS Registry Number

Not Available

SMILES

CCCCCN(CCCOC)C(=O)C(CCC(O)=O)N=C(O)C1=CC(Cl)=C(Cl)C=C1

InChI Identifier

InChI=1S/C21H30Cl2N2O5/c1-3-4-5-11-25(12-6-13-30-2)21(29)18(9-10-19(26)27)24-20(28)15-7-8-16(22)17(23)14-15/h7-8,14,18H,3-6,9-13H2,1-2H3,(H,24,28)(H,26,27)

InChI Key

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

Source

Exogenous

Exogenous (HMDB: HMDB0251088)

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	3.47	ALOGPS
logP	4.19	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.05	ChemAxon
pKa (Strongest Basic)	1.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	99.43 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	117.53 m³·mol⁻¹	ChemAxon
Polarizability	48.32 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	211.493	30932474
DeepCCS	[M-H]-	208.921	30932474
DeepCCS	[M-2H]-	243.547	30932474
DeepCCS	[M+Na]+	219.839	30932474
AllCCS	[M+H]+	204.2	32859911
AllCCS	[M+H-H2O]+	202.4	32859911
AllCCS	[M+NH4]+	205.7	32859911
AllCCS	[M+Na]+	206.2	32859911
AllCCS	[M-H]-	198.5	32859911
AllCCS	[M+Na-2H]-	199.9	32859911
AllCCS	[M+HCOO]-	201.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dexloxiglumide	CCCCCN(CCCOC)C(=O)C(CCC(O)=O)N=C(O)C1=CC(Cl)=C(Cl)C=C1	4654.3	Standard polar	33892256
Dexloxiglumide	CCCCCN(CCCOC)C(=O)C(CCC(O)=O)N=C(O)C1=CC(Cl)=C(Cl)C=C1	2874.1	Standard non polar	33892256
Dexloxiglumide	CCCCCN(CCCOC)C(=O)C(CCC(O)=O)N=C(O)C1=CC(Cl)=C(Cl)C=C1	3239.7	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 - Dexloxiglumide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9451000000-a3f418553319172e868a	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dexloxiglumide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dexloxiglumide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dexloxiglumide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dexloxiglumide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dexloxiglumide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dexloxiglumide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dexloxiglumide GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	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 - Dexloxiglumide 10V, Positive-QTOF	splash10-03kc-2110900000-b075eb339ae8277568f6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dexloxiglumide 20V, Positive-QTOF	splash10-00di-6690400000-c61d49353ed216854792	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dexloxiglumide 40V, Positive-QTOF	splash10-00dl-9320000000-9f962bcdee416b39b444	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dexloxiglumide 10V, Negative-QTOF	splash10-0a4i-0001900000-e6037b26c7e63c1f706d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dexloxiglumide 20V, Negative-QTOF	splash10-0a4u-2933500000-cc2e99ff2360d6735159	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dexloxiglumide 40V, Negative-QTOF	splash10-000f-5931000000-c6d5354398e4fe60ab0c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dexloxiglumide 10V, Positive-QTOF	splash10-03di-0113900000-d6b7bb815e9081762d17	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dexloxiglumide 20V, Positive-QTOF	splash10-03kc-4921300000-6001c8e68f60431bdad9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dexloxiglumide 40V, Positive-QTOF	splash10-000f-9540000000-083e47a72fb7dbd53236	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dexloxiglumide 10V, Negative-QTOF	splash10-0a4i-0104900000-19808a8f2fbacb06b156	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dexloxiglumide 20V, Negative-QTOF	splash10-0abc-0009200000-90056e5734e6fde5d000	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dexloxiglumide 40V, Negative-QTOF	splash10-03kl-2918000000-af894252d47b0bd34a66	2021-10-12	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

Not Available

Chemspider ID

54262

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60182

PDB ID

Not Available

ChEBI ID

Not Available

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 Dexloxiglumide (HMDB0251088)

MOL for HMDB0251088 (Dexloxiglumide)

3D MOL for HMDB0251088 (Dexloxiglumide)

3D SDF for HMDB0251088 (Dexloxiglumide)

3D-SDF for HMDB0251088 (Dexloxiglumide)

PDB for HMDB0251088 (Dexloxiglumide)

3D PDB for HMDB0251088 (Dexloxiglumide)

SMILES for HMDB0251088 (Dexloxiglumide)

INCHI for HMDB0251088 (Dexloxiglumide)

Structure for HMDB0251088 (Dexloxiglumide)

3D Structure for HMDB0251088 (Dexloxiglumide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra