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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:48:16 UTC

Update Date

2021-09-26 23:13:16 UTC

HMDB ID

HMDB0257117

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-

Description

Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-, also known as 2-((3-iodo-4-hydroxy)phenylmethyl)-4-N-(3-(hydroxyamino-3-oxo-1-phenylmethyl)propyl)amino-4-oxobutanoic acid or 3-{[1-(dihydroxycarbonimidoyl)-3-phenylpropan-2-yl]-C-hydroxycarbonimidoyl}-2-[(4-hydroxy-3-iodophenyl)methyl]propanoate, belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Based on a literature review very few articles have been published on Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo- 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

  Mrv1652309112119482D          

 30 31  0  0  0  0            999 V2000
   -4.6184   -0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -1.5691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072   -3.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191   -0.1401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -0.1401    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END

HMDB0257117
     RDKit          3D
Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylm...
 53 54  0  0  0  0  0  0  0  0999 V2000
   -4.3169    1.4828    0.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801    0.3297   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499   -0.1069    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8861    0.9369    1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6212    1.2732    2.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143    0.0999    3.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9183   -0.6958    3.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1394   -1.7993    4.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561   -2.1164    5.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415   -1.3139    5.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378   -0.2212    4.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4808    0.6909    1.5135 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5010    1.0631    0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1054    1.5943   -0.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325    0.8642    0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6850    0.8727   -0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1993   -0.2552   -1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326   -0.2285   -2.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1191   -0.8995   -2.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8040   -0.9164   -4.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598   -0.2211   -5.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9176   -0.2103   -6.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0664    0.4603   -5.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845    1.4987   -6.7206 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964    0.4648   -3.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1169    0.6688   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703    1.4888   -0.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768   -0.4160    0.4904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6565   -0.4743   -0.9321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8610   -0.0704   -1.3892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   -0.4178   -0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7420   -1.0416    1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8851    1.8650    0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5880    1.7772    2.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693    1.9999    3.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6626   -0.5144    2.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0096   -2.4264    3.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399   -2.9788    5.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.5384    6.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563    0.3837    4.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1390    0.2343    2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356   -0.0678    1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130    1.7897    1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148    1.8429   -1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106   -1.2337   -0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868   -0.1724   -1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5061   -1.4305   -2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7458   -1.4622   -4.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7793   -0.6768   -6.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535    1.0056   -3.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7743   -0.2810    1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2761   -1.4133   -1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9013    0.9127   -1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 16 26  1  0
 26 27  2  0
 26 28  1  0
  2 29  1  0
 29 30  1  0
 11  6  1  0
 25 18  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  0
 25 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
M  END

  Mrv1652309112119482D          

 30 31  0  0  0  0            999 V2000
   -4.6184   -0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -1.5691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072   -3.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191   -0.1401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -0.1401    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257117

> <DATABASE_NAME>
hmdb

> <SMILES>
ONC(=O)CC(CC1=CC=CC=C1)NC(=O)CC(CC1=CC(I)=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H23IN2O6/c22-17-10-14(6-7-18(17)25)8-15(21(28)29)11-19(26)23-16(12-20(27)24-30)9-13-4-2-1-3-5-13/h1-7,10,15-16,25,30H,8-9,11-12H2,(H,23,26)(H,24,27)(H,28,29)

> <INCHI_KEY>
SPYDLFCJSOZVCF-UHFFFAOYSA-N

> <FORMULA>
C21H23IN2O6

> <MOLECULAR_WEIGHT>
526.327

> <EXACT_MASS>
526.06008

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
46.22982705353216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4-hydroxy-3-iodophenyl)methyl]-3-{[1-(hydroxycarbamoyl)-3-phenylpropan-2-yl]carbamoyl}propanoic acid

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.7427616533333334

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.25925617658128

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.431738381018933

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6375209719975978

> <JCHEM_POLAR_SURFACE_AREA>
135.96

> <JCHEM_REFRACTIVITY>
118.27839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4-hydroxy-3-iodophenyl)methyl]-3-{[1-(hydroxycarbamoyl)-3-phenylpropan-2-yl]carbamoyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257117
     RDKit          3D
Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylm...
 53 54  0  0  0  0  0  0  0  0999 V2000
   -4.3169    1.4828    0.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801    0.3297   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499   -0.1069    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8861    0.9369    1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6212    1.2732    2.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143    0.0999    3.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9183   -0.6958    3.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1394   -1.7993    4.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561   -2.1164    5.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415   -1.3139    5.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378   -0.2212    4.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4808    0.6909    1.5135 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5010    1.0631    0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1054    1.5943   -0.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325    0.8642    0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6850    0.8727   -0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1993   -0.2552   -1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326   -0.2285   -2.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1191   -0.8995   -2.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8040   -0.9164   -4.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598   -0.2211   -5.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9176   -0.2103   -6.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0664    0.4603   -5.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845    1.4987   -6.7206 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964    0.4648   -3.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1169    0.6688   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703    1.4888   -0.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768   -0.4160    0.4904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6565   -0.4743   -0.9321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8610   -0.0704   -1.3892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   -0.4178   -0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7420   -1.0416    1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8851    1.8650    0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5880    1.7772    2.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693    1.9999    3.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6626   -0.5144    2.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0096   -2.4264    3.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399   -2.9788    5.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.5384    6.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563    0.3837    4.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1390    0.2343    2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356   -0.0678    1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130    1.7897    1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148    1.8429   -1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106   -1.2337   -0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868   -0.1724   -1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5061   -1.4305   -2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7458   -1.4622   -4.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7793   -0.6768   -6.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535    1.0056   -3.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7743   -0.2810    1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2761   -1.4133   -1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9013    0.9127   -1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 16 26  1  0
 26 27  2  0
 26 28  1  0
  2 29  1  0
 29 30  1  0
 11  6  1  0
 25 18  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  0
 25 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -8.621  -1.595   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.851  -0.262   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.311  -0.262   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.541  -1.595   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.311  -2.929   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.851  -2.929   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -1.595   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.231  -2.929   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -4.263   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.231  -5.596   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.691  -5.596   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -4.001  -6.930   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      -5.541  -6.930   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      -1.691  -2.929   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -0.921  -4.263   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.760  -5.794   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.619  -4.263   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.389  -5.596   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.929  -5.596   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.699  -4.263   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.929  -2.929   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.699  -1.595   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.239  -1.595   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.009  -2.929   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.239  -4.263   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.009  -0.262   0.000  0.00  0.00           O+0
HETATM   27  I   UNK     0       2.929  -0.262   0.000  0.00  0.00           I+0
HETATM   28  C   UNK     0       0.619  -6.930   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.921  -6.930   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.389  -8.264   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12                                                            
CONECT   14    8   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23                                                            
CONECT   27   22                                                            
CONECT   28   18   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

COMPND    HMDB0257117
HETATM    1  O1  UNL     1      -4.317   1.483   0.281  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.880   0.330  -0.079  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.550  -0.107   0.429  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.886   0.937   1.277  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.621   1.273   2.494  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.814   0.100   3.419  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.918  -0.696   3.265  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.139  -1.799   4.101  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.256  -2.116   5.102  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.142  -1.314   5.259  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.938  -0.221   4.419  1.00  0.00           C  
HETATM   12  N1  UNL     1      -0.481   0.691   1.513  1.00  0.00           N  
HETATM   13  C11 UNL     1       0.501   1.063   0.551  1.00  0.00           C  
HETATM   14  O2  UNL     1       0.105   1.594  -0.525  1.00  0.00           O  
HETATM   15  C12 UNL     1       1.933   0.864   0.735  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.685   0.873  -0.607  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.199  -0.255  -1.466  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.933  -0.229  -2.758  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.119  -0.900  -2.911  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.804  -0.916  -4.102  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.260  -0.221  -5.183  1.00  0.00           C  
HETATM   22  O3  UNL     1       4.918  -0.210  -6.388  1.00  0.00           O  
HETATM   23  C19 UNL     1       3.066   0.460  -5.045  1.00  0.00           C  
HETATM   24  I1  UNL     1       2.285   1.499  -6.721  1.00  0.00           I  
HETATM   25  C20 UNL     1       2.396   0.465  -3.844  1.00  0.00           C  
HETATM   26  C21 UNL     1       4.117   0.669  -0.296  1.00  0.00           C  
HETATM   27  O4  UNL     1       4.970   1.489  -0.758  1.00  0.00           O  
HETATM   28  O5  UNL     1       4.477  -0.416   0.490  1.00  0.00           O  
HETATM   29  N2  UNL     1      -4.656  -0.474  -0.932  1.00  0.00           N  
HETATM   30  O6  UNL     1      -5.861  -0.070  -1.389  1.00  0.00           O  
HETATM   31  H1  UNL     1      -1.929  -0.418  -0.437  1.00  0.00           H  
HETATM   32  H2  UNL     1      -2.742  -1.042   1.007  1.00  0.00           H  
HETATM   33  H3  UNL     1      -1.885   1.865   0.582  1.00  0.00           H  
HETATM   34  H4  UNL     1      -3.588   1.777   2.384  1.00  0.00           H  
HETATM   35  H5  UNL     1      -1.969   2.000   3.089  1.00  0.00           H  
HETATM   36  H6  UNL     1      -4.663  -0.514   2.513  1.00  0.00           H  
HETATM   37  H7  UNL     1      -5.010  -2.426   3.978  1.00  0.00           H  
HETATM   38  H8  UNL     1      -3.440  -2.979   5.746  1.00  0.00           H  
HETATM   39  H9  UNL     1      -1.429  -1.538   6.041  1.00  0.00           H  
HETATM   40  H10 UNL     1      -1.056   0.384   4.580  1.00  0.00           H  
HETATM   41  H11 UNL     1      -0.139   0.234   2.385  1.00  0.00           H  
HETATM   42  H12 UNL     1       2.136  -0.068   1.252  1.00  0.00           H  
HETATM   43  H13 UNL     1       2.313   1.790   1.270  1.00  0.00           H  
HETATM   44  H14 UNL     1       2.515   1.843  -1.137  1.00  0.00           H  
HETATM   45  H15 UNL     1       2.411  -1.234  -0.947  1.00  0.00           H  
HETATM   46  H16 UNL     1       1.087  -0.172  -1.641  1.00  0.00           H  
HETATM   47  H17 UNL     1       4.506  -1.430  -2.041  1.00  0.00           H  
HETATM   48  H18 UNL     1       5.746  -1.462  -4.175  1.00  0.00           H  
HETATM   49  H19 UNL     1       5.779  -0.677  -6.564  1.00  0.00           H  
HETATM   50  H20 UNL     1       1.454   1.006  -3.744  1.00  0.00           H  
HETATM   51  H21 UNL     1       4.774  -0.281   1.459  1.00  0.00           H  
HETATM   52  H22 UNL     1      -4.276  -1.413  -1.218  1.00  0.00           H  
HETATM   53  H23 UNL     1      -5.901   0.913  -1.232  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   29
CONECT    3    4   31   32
CONECT    4    5   12   33
CONECT    5    6   34   35
CONECT    6    7    7   11
CONECT    7    8   36
CONECT    8    9    9   37
CONECT    9   10   38
CONECT   10   11   11   39
CONECT   11   40
CONECT   12   13   41
CONECT   13   14   14   15
CONECT   15   16   42   43
CONECT   16   17   26   44
CONECT   17   18   45   46
CONECT   18   19   19   25
CONECT   19   20   47
CONECT   20   21   21   48
CONECT   21   22   23
CONECT   22   49
CONECT   23   24   25   25
CONECT   25   50
CONECT   26   27   27   28
CONECT   28   51
CONECT   29   30   52
CONECT   30   53
END

HMDB0257117
     RDKit          3D
Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylm...
 53 54  0  0  0  0  0  0  0  0999 V2000
   -4.3169    1.4828    0.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801    0.3297   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499   -0.1069    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8861    0.9369    1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6212    1.2732    2.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143    0.0999    3.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9183   -0.6958    3.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1394   -1.7993    4.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561   -2.1164    5.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415   -1.3139    5.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378   -0.2212    4.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4808    0.6909    1.5135 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5010    1.0631    0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1054    1.5943   -0.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325    0.8642    0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6850    0.8727   -0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1993   -0.2552   -1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326   -0.2285   -2.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1191   -0.8995   -2.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8040   -0.9164   -4.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598   -0.2211   -5.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9176   -0.2103   -6.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0664    0.4603   -5.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845    1.4987   -6.7206 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964    0.4648   -3.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1169    0.6688   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703    1.4888   -0.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768   -0.4160    0.4904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6565   -0.4743   -0.9321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8610   -0.0704   -1.3892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   -0.4178   -0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7420   -1.0416    1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8851    1.8650    0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5880    1.7772    2.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693    1.9999    3.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6626   -0.5144    2.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0096   -2.4264    3.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399   -2.9788    5.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.5384    6.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563    0.3837    4.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1390    0.2343    2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356   -0.0678    1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130    1.7897    1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148    1.8429   -1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106   -1.2337   -0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868   -0.1724   -1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5061   -1.4305   -2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7458   -1.4622   -4.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7793   -0.6768   -6.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535    1.0056   -3.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7743   -0.2810    1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2761   -1.4133   -1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9013    0.9127   -1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 16 26  1  0
 26 27  2  0
 26 28  1  0
  2 29  1  0
 29 30  1  0
 11  6  1  0
 25 18  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  0
 25 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-{[1-(dihydroxycarbonimidoyl)-3-phenylpropan-2-yl]-C-hydroxycarbonimidoyl}-2-[(4-hydroxy-3-iodophenyl)methyl]propanoate	HMDB
2-((3-Iodo-4-hydroxy)phenylmethyl)-4-N-(3-(hydroxyamino-3-oxo-1-phenylmethyl)propyl)amino-4-oxobutanoic acid	HMDB

Chemical Formula

C₂₁H₂₃IN₂O₆

Average Molecular Weight

526.327

Monoisotopic Molecular Weight

526.06008

IUPAC Name

2-[(4-hydroxy-3-iodophenyl)methyl]-3-{[1-(hydroxycarbamoyl)-3-phenylpropan-2-yl]carbamoyl}propanoic acid

Traditional Name

2-[(4-hydroxy-3-iodophenyl)methyl]-3-{[1-(hydroxycarbamoyl)-3-phenylpropan-2-yl]carbamoyl}propanoic acid

CAS Registry Number

Not Available

SMILES

ONC(=O)CC(CC1=CC=CC=C1)NC(=O)CC(CC1=CC(I)=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C21H23IN2O6/c22-17-10-14(6-7-18(17)25)8-15(21(28)29)11-19(26)23-16(12-20(27)24-30)9-13-4-2-1-3-5-13/h1-7,10,15-16,25,30H,8-9,11-12H2,(H,23,26)(H,24,27)(H,28,29)

InChI Key

SPYDLFCJSOZVCF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Beta amino acids and derivatives

Alternative Parents

Substituents

3-phenylpropanoic-acid
Beta amino acid or derivatives
Amphetamine or derivatives
2-iodophenol
2-halophenol
1-hydroxy-2-unsubstituted benzenoid
Phenol
Iodobenzene
Halobenzene
Fatty acyl
Benzenoid
N-acyl-amine
Fatty amide
Monocyclic benzene moiety
Aryl iodide
Aryl halide
Secondary carboxylic acid amide
Hydroxamic acid
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organoiodide
Organohalogen compound
Carbonyl group
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 (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	2.48	ALOGPS
logP	2.74	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.43	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	135.96 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	118.28 m³·mol⁻¹	ChemAxon
Polarizability	46.23 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	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]+	208.259	30932474
DeepCCS	[M-H]-	205.901	30932474
DeepCCS	[M-2H]-	239.813	30932474
DeepCCS	[M+Na]+	215.041	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-	ONC(=O)CC(CC1=CC=CC=C1)NC(=O)CC(CC1=CC(I)=C(O)C=C1)C(O)=O	4531.6	Standard polar	33892256
Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-	ONC(=O)CC(CC1=CC=CC=C1)NC(=O)CC(CC1=CC(I)=C(O)C=C1)C(O)=O	3243.2	Standard non polar	33892256
Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-	ONC(=O)CC(CC1=CC=CC=C1)NC(=O)CC(CC1=CC(I)=C(O)C=C1)C(O)=O	3972.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC(=O)N(C(CC(=O)NO)CC1=CC=CC=C1)[Si](C)(C)C)CC1=CC=C(O[Si](C)(C)C)C(I)=C1	3752.0	Semi standard non polar	33892256
Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC(=O)N(C(CC(=O)NO)CC1=CC=CC=C1)[Si](C)(C)C)CC1=CC=C(O[Si](C)(C)C)C(I)=C1	3469.8	Standard non polar	33892256
Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC(=O)N(C(CC(=O)NO)CC1=CC=CC=C1)[Si](C)(C)C)CC1=CC=C(O[Si](C)(C)C)C(I)=C1	4244.3	Standard polar	33892256
Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC(=O)NC(CC(=O)N(O)[Si](C)(C)C)CC1=CC=CC=C1)CC1=CC=C(O[Si](C)(C)C)C(I)=C1	3758.7	Semi standard non polar	33892256
Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC(=O)NC(CC(=O)N(O)[Si](C)(C)C)CC1=CC=CC=C1)CC1=CC=C(O[Si](C)(C)C)C(I)=C1	3493.6	Standard non polar	33892256
Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC(=O)NC(CC(=O)N(O)[Si](C)(C)C)CC1=CC=CC=C1)CC1=CC=C(O[Si](C)(C)C)C(I)=C1	4327.9	Standard polar	33892256
Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CC(CC(=O)N(C(CC(=O)N(O)[Si](C)(C)C)CC2=CC=CC=C2)[Si](C)(C)C)C(=O)O)C=C1I	3722.5	Semi standard non polar	33892256
Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CC(CC(=O)N(C(CC(=O)N(O)[Si](C)(C)C)CC2=CC=CC=C2)[Si](C)(C)C)C(=O)O)C=C1I	3555.7	Standard non polar	33892256
Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CC(CC(=O)N(C(CC(=O)N(O)[Si](C)(C)C)CC2=CC=CC=C2)[Si](C)(C)C)C(=O)O)C=C1I	4503.6	Standard polar	33892256
Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC(=O)N(C(CC(=O)N(O)[Si](C)(C)C)CC1=CC=CC=C1)[Si](C)(C)C)CC1=CC=C(O)C(I)=C1	3649.4	Semi standard non polar	33892256
Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC(=O)N(C(CC(=O)N(O)[Si](C)(C)C)CC1=CC=CC=C1)[Si](C)(C)C)CC1=CC=C(O)C(I)=C1	3469.4	Standard non polar	33892256
Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC(=O)N(C(CC(=O)N(O)[Si](C)(C)C)CC1=CC=CC=C1)[Si](C)(C)C)CC1=CC=C(O)C(I)=C1	4482.7	Standard polar	33892256
Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC(=O)N(C(CC(=O)N(O)[Si](C)(C)C)CC1=CC=CC=C1)[Si](C)(C)C)CC1=CC=C(O[Si](C)(C)C)C(I)=C1	3699.4	Semi standard non polar	33892256
Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC(=O)N(C(CC(=O)N(O)[Si](C)(C)C)CC1=CC=CC=C1)[Si](C)(C)C)CC1=CC=C(O[Si](C)(C)C)C(I)=C1	3518.3	Standard non polar	33892256
Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC(=O)N(C(CC(=O)N(O)[Si](C)(C)C)CC1=CC=CC=C1)[Si](C)(C)C)CC1=CC=C(O[Si](C)(C)C)C(I)=C1	4199.5	Standard polar	33892256
Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)N(C(CC(=O)NO)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(I)=C1	4471.7	Semi standard non polar	33892256
Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)N(C(CC(=O)NO)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(I)=C1	4000.3	Standard non polar	33892256
Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)N(C(CC(=O)NO)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(I)=C1	4370.8	Standard polar	33892256
Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)NC(CC(=O)N(O)[Si](C)(C)C(C)(C)C)CC1=CC=CC=C1)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(I)=C1	4448.2	Semi standard non polar	33892256
Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)NC(CC(=O)N(O)[Si](C)(C)C(C)(C)C)CC1=CC=CC=C1)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(I)=C1	4022.5	Standard non polar	33892256
Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)NC(CC(=O)N(O)[Si](C)(C)C(C)(C)C)CC1=CC=CC=C1)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(I)=C1	4448.5	Standard polar	33892256
Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CC(=O)N(C(CC(=O)N(O)[Si](C)(C)C(C)(C)C)CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1I	4450.7	Semi standard non polar	33892256
Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CC(=O)N(C(CC(=O)N(O)[Si](C)(C)C(C)(C)C)CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1I	4058.9	Standard non polar	33892256
Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CC(=O)N(C(CC(=O)N(O)[Si](C)(C)C(C)(C)C)CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1I	4591.6	Standard polar	33892256
Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)N(C(CC(=O)N(O)[Si](C)(C)C(C)(C)C)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)CC1=CC=C(O)C(I)=C1	4343.3	Semi standard non polar	33892256
Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)N(C(CC(=O)N(O)[Si](C)(C)C(C)(C)C)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)CC1=CC=C(O)C(I)=C1	4005.3	Standard non polar	33892256
Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)N(C(CC(=O)N(O)[Si](C)(C)C(C)(C)C)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)CC1=CC=C(O)C(I)=C1	4570.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo- GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo- GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo- GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo- GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo- GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo- GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo- GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo- GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo- GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo- GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo- GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo- GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo- GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo- GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo- GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo- GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo- GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-05	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

117148

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132708

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 Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo- (HMDB0257117)

MOL for HMDB0257117 (Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-)

3D MOL for HMDB0257117 (Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-)

3D SDF for HMDB0257117 (Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-)

3D-SDF for HMDB0257117 (Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-)

PDB for HMDB0257117 (Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-)

3D PDB for HMDB0257117 (Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-)

SMILES for HMDB0257117 (Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-)

INCHI for HMDB0257117 (Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-)

Structure for HMDB0257117 (Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-)

3D Structure for HMDB0257117 (Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra