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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:03:39 UTC

Update Date

2021-09-26 23:01:19 UTC

HMDB ID

HMDB0250088

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Chloramphenicol succinate

Description

Chloramphenicol succinate belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. Based on a literature review a significant number of articles have been published on Chloramphenicol succinate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Chloramphenicol succinate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chloramphenicol succinate 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

  Mrv1652309112109032D          

 27 27  0  0  0  0            999 V2000
   10.7510    3.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5611    3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1012    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8311    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0210    1.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4809    2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708    2.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4007    1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5906    1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3206    0.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5104    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703    1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2404   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1602   -1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7003   -1.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9408    0.9907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708    0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8606    0.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2109   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0210   -0.2566    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.9408   -1.1921    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.1307    3.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9113    3.0175    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.1814    3.7971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4514    2.3939    0.0000 O   0  5  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
  6  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  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 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
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  7 24  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  CHG  2  25   1  27  -1
M  END

HMDB0250088
     RDKit          3D
Chloramphenicol succinate
 43 43  0  0  0  0  0  0  0  0999 V2000
   -6.3888    0.7242    1.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6926    1.2722    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2262    2.6271    0.4859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    0.5049   -0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9164    0.6890   -1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1753    0.2366   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5241    0.0657    1.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7389   -0.0114   -0.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707   -0.4797    0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2219   -1.0825    0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8418   -1.8321    1.3474 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4859   -2.6002    2.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255   -2.4132    3.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794   -3.8661    1.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1259   -4.5449    1.3977 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5916   -5.0388    2.6374 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9101   -0.6874   -0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4635   -1.7811   -1.6206 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199    0.3055   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    1.2746   -1.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432    2.2316   -1.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0213    2.2251   -0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0928    3.1771   -0.5469 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.7195    4.3479   -0.9117 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3228    3.0065   -0.0322 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.9533    1.2046    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396    0.2242    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1856    3.1772   -0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4077   -0.5709   -0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9416    0.6297   -1.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6570    1.6627   -1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527   -0.0445   -2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9063    0.3571    1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650   -1.2796    1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118   -2.1291   -0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -0.8053    2.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -3.7456    0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1669   -0.2620   -1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896   -2.1010   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692    1.4736   -2.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1741    3.1285   -2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7298    1.1372    1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273   -0.4072    1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 10 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  2  0
 27 19  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 14 37  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
 21 41  1  0
 26 42  1  0
 27 43  1  0
M  CHG  2  23   1  25  -1
M  END

  Mrv1652309112109032D          

 27 27  0  0  0  0            999 V2000
   10.7510    3.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5611    3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1012    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8311    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0210    1.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4809    2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708    2.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4007    1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5906    1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3206    0.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5104    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703    1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2404   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1602   -1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7003   -1.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9408    0.9907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708    0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8606    0.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2109   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0210   -0.2566    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.9408   -1.1921    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.1307    3.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9113    3.0175    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.1814    3.7971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4514    2.3939    0.0000 O   0  5  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
  6  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  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 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
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  7 24  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  CHG  2  25   1  27  -1
M  END
> <DATABASE_ID>
HMDB0250088

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(C(COC(=O)CCC(O)=O)NC(=O)C(Cl)Cl)C1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H16Cl2N2O8/c16-14(17)15(24)18-10(7-27-12(22)6-5-11(20)21)13(23)8-1-3-9(4-2-8)19(25)26/h1-4,10,13-14,23H,5-7H2,(H,18,24)(H,20,21)

> <INCHI_KEY>
LIRCDOVJWUGTMW-UHFFFAOYSA-N

> <FORMULA>
C15H16Cl2N2O8

> <MOLECULAR_WEIGHT>
423.2

> <EXACT_MASS>
422.0283709

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
37.3790672935693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(2,2-dichloroacetamido)-3-hydroxy-3-(4-nitrophenyl)propoxy]-4-oxobutanoic acid

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
1.1446916453333338

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.872170990423276

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6463912219623738

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4207816143518306

> <JCHEM_POLAR_SURFACE_AREA>
156.07000000000002

> <JCHEM_REFRACTIVITY>
92.24129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(2,2-dichloroacetamido)-3-hydroxy-3-(4-nitrophenyl)propoxy]-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250088
     RDKit          3D
Chloramphenicol succinate
 43 43  0  0  0  0  0  0  0  0999 V2000
   -6.3888    0.7242    1.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6926    1.2722    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2262    2.6271    0.4859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    0.5049   -0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9164    0.6890   -1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1753    0.2366   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5241    0.0657    1.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7389   -0.0114   -0.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707   -0.4797    0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2219   -1.0825    0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8418   -1.8321    1.3474 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4859   -2.6002    2.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255   -2.4132    3.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794   -3.8661    1.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1259   -4.5449    1.3977 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5916   -5.0388    2.6374 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9101   -0.6874   -0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4635   -1.7811   -1.6206 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199    0.3055   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    1.2746   -1.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432    2.2316   -1.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0213    2.2251   -0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0928    3.1771   -0.5469 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.7195    4.3479   -0.9117 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3228    3.0065   -0.0322 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.9533    1.2046    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396    0.2242    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1856    3.1772   -0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4077   -0.5709   -0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9416    0.6297   -1.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6570    1.6627   -1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527   -0.0445   -2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9063    0.3571    1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650   -1.2796    1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118   -2.1291   -0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -0.8053    2.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -3.7456    0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1669   -0.2620   -1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896   -2.1010   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692    1.4736   -2.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1741    3.1285   -2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7298    1.1372    1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273   -0.4072    1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 10 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  2  0
 27 19  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 14 37  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
 21 41  1  0
 26 42  1  0
 27 43  1  0
M  CHG  2  23   1  25  -1
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      20.068   6.215   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.581   6.506   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.589   5.342   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.085   3.887   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.573   3.595   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.564   4.760   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.052   4.469   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.548   3.013   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.036   2.722   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      15.532   1.267   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      14.019   0.976   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.011   2.140   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      13.515  -0.479   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.499  -2.225   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.987  -2.516   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      12.507  -3.389   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      18.556   1.849   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      18.052   0.394   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      16.540   0.103   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      19.060  -0.770   0.000  0.00  0.00           C+0
HETATM   22 Cl   UNK     0      20.573  -0.479   0.000  0.00  0.00          Cl+0
HETATM   23 Cl   UNK     0      18.556  -2.225   0.000  0.00  0.00          Cl+0
HETATM   24  O   UNK     0      17.044   5.633   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      24.101   5.633   0.000  0.00  0.00           N+1
HETATM   26  O   UNK     0      24.605   7.088   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      25.109   4.469   0.000  0.00  0.00           O-1
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   24                                                  
CONECT    8    7    9   18                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    8   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    7                                                            
CONECT   25    3   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

COMPND    HMDB0250088
HETATM    1  O1  UNL     1      -6.389   0.724   1.317  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.693   1.272   0.311  1.00  0.00           C  
HETATM    3  O2  UNL     1      -5.226   2.627   0.486  1.00  0.00           O  
HETATM    4  C2  UNL     1      -5.362   0.505  -0.899  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.916   0.689  -1.224  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.175   0.237  -0.061  1.00  0.00           C  
HETATM    7  O3  UNL     1      -3.524   0.066   1.052  1.00  0.00           O  
HETATM    8  O4  UNL     1      -1.739  -0.011  -0.397  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.071  -0.480   0.696  1.00  0.00           C  
HETATM   10  C6  UNL     1       0.222  -1.082   0.380  1.00  0.00           C  
HETATM   11  N1  UNL     1       0.842  -1.832   1.347  1.00  0.00           N  
HETATM   12  C7  UNL     1       1.486  -2.600   2.383  1.00  0.00           C  
HETATM   13  O5  UNL     1       1.625  -2.413   3.569  1.00  0.00           O  
HETATM   14  C8  UNL     1       1.879  -3.866   1.612  1.00  0.00           C  
HETATM   15 CL1  UNL     1       0.126  -4.545   1.398  1.00  0.00          CL  
HETATM   16 CL2  UNL     1       2.592  -5.039   2.637  1.00  0.00          CL  
HETATM   17  C9  UNL     1       0.910  -0.687  -0.913  1.00  0.00           C  
HETATM   18  O6  UNL     1       1.463  -1.781  -1.621  1.00  0.00           O  
HETATM   19  C10 UNL     1       2.020   0.305  -0.817  1.00  0.00           C  
HETATM   20  C11 UNL     1       2.151   1.275  -1.795  1.00  0.00           C  
HETATM   21  C12 UNL     1       3.143   2.232  -1.635  1.00  0.00           C  
HETATM   22  C13 UNL     1       4.021   2.225  -0.622  1.00  0.00           C  
HETATM   23  N2  UNL     1       5.093   3.177  -0.547  1.00  0.00           N1+
HETATM   24  O7  UNL     1       4.720   4.348  -0.912  1.00  0.00           O  
HETATM   25  O8  UNL     1       6.323   3.007  -0.032  1.00  0.00           O1-
HETATM   26  C14 UNL     1       3.953   1.205   0.329  1.00  0.00           C  
HETATM   27  C15 UNL     1       2.940   0.224   0.330  1.00  0.00           C  
HETATM   28  H1  UNL     1      -5.186   3.177  -0.321  1.00  0.00           H  
HETATM   29  H2  UNL     1      -5.408  -0.571  -0.617  1.00  0.00           H  
HETATM   30  H3  UNL     1      -5.942   0.630  -1.754  1.00  0.00           H  
HETATM   31  H4  UNL     1      -3.657   1.663  -1.649  1.00  0.00           H  
HETATM   32  H5  UNL     1      -3.753  -0.045  -2.053  1.00  0.00           H  
HETATM   33  H6  UNL     1      -0.906   0.357   1.490  1.00  0.00           H  
HETATM   34  H7  UNL     1      -1.665  -1.280   1.238  1.00  0.00           H  
HETATM   35  H8  UNL     1      -0.312  -2.129  -0.250  1.00  0.00           H  
HETATM   36  H9  UNL     1       0.669  -0.805   2.279  1.00  0.00           H  
HETATM   37  H10 UNL     1       2.188  -3.746   0.635  1.00  0.00           H  
HETATM   38  H11 UNL     1       0.167  -0.262  -1.583  1.00  0.00           H  
HETATM   39  H12 UNL     1       2.190  -2.101  -1.130  1.00  0.00           H  
HETATM   40  H13 UNL     1       1.469   1.474  -2.526  1.00  0.00           H  
HETATM   41  H14 UNL     1       3.174   3.128  -2.342  1.00  0.00           H  
HETATM   42  H15 UNL     1       4.730   1.137   1.072  1.00  0.00           H  
HETATM   43  H16 UNL     1       2.827  -0.407   1.140  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   33   34
CONECT   10   11   17   35
CONECT   11   12   36
CONECT   12   13   13   14
CONECT   14   15   16   37
CONECT   17   18   19   38
CONECT   18   39
CONECT   19   20   20   27
CONECT   20   21   40
CONECT   21   22   22   41
CONECT   22   23   26
CONECT   23   24   24   25
CONECT   26   27   27   42
CONECT   27   43
END

HMDB0250088
     RDKit          3D
Chloramphenicol succinate
 43 43  0  0  0  0  0  0  0  0999 V2000
   -6.3888    0.7242    1.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6926    1.2722    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2262    2.6271    0.4859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    0.5049   -0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9164    0.6890   -1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1753    0.2366   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5241    0.0657    1.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7389   -0.0114   -0.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707   -0.4797    0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2219   -1.0825    0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8418   -1.8321    1.3474 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4859   -2.6002    2.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255   -2.4132    3.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794   -3.8661    1.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1259   -4.5449    1.3977 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5916   -5.0388    2.6374 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9101   -0.6874   -0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4635   -1.7811   -1.6206 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199    0.3055   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    1.2746   -1.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432    2.2316   -1.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0213    2.2251   -0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0928    3.1771   -0.5469 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.7195    4.3479   -0.9117 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3228    3.0065   -0.0322 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.9533    1.2046    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396    0.2242    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1856    3.1772   -0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4077   -0.5709   -0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9416    0.6297   -1.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6570    1.6627   -1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527   -0.0445   -2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9063    0.3571    1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650   -1.2796    1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118   -2.1291   -0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -0.8053    2.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -3.7456    0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1669   -0.2620   -1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896   -2.1010   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692    1.4736   -2.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1741    3.1285   -2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7298    1.1372    1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273   -0.4072    1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 10 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  2  0
 27 19  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 14 37  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
 21 41  1  0
 26 42  1  0
 27 43  1  0
M  CHG  2  23   1  25  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Chloramphenicol succinic acid	Generator

Chemical Formula

C₁₅H₁₆Cl₂N₂O₈

Average Molecular Weight

423.2

Monoisotopic Molecular Weight

422.0283709

IUPAC Name

4-[2-(2,2-dichloroacetamido)-3-hydroxy-3-(4-nitrophenyl)propoxy]-4-oxobutanoic acid

Traditional Name

4-[2-(2,2-dichloroacetamido)-3-hydroxy-3-(4-nitrophenyl)propoxy]-4-oxobutanoic acid

CAS Registry Number

Not Available

SMILES

OC(C(COC(=O)CCC(O)=O)NC(=O)C(Cl)Cl)C1=CC=C(C=C1)[N+]([O-])=O

InChI Identifier

InChI=1S/C15H16Cl2N2O8/c16-14(17)15(24)18-10(7-27-12(22)6-5-11(20)21)13(23)8-1-3-9(4-2-8)19(25)26/h1-4,10,13-14,23H,5-7H2,(H,18,24)(H,20,21)

InChI Key

LIRCDOVJWUGTMW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Nitrobenzenes

Direct Parent

Nitrobenzenes

Alternative Parents

Substituents

Nitrobenzene
Nitroaromatic compound
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Carboxamide group
Carboxylic acid ester
C-nitro compound
Organic nitro compound
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Organic 1,3-dipolar compound
Organic oxoazanium
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organochloride
Organohalogen compound
Alkyl halide
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alkyl chloride
Organic oxygen compound
Alcohol
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Aromatic alcohol
Organic zwitterion
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: HMDB0250088)

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	1.34	ALOGPS
logP	1.14	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.65	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	156.07 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	92.24 m³·mol⁻¹	ChemAxon
Polarizability	37.38 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]+	189.75	30932474
DeepCCS	[M-H]-	187.392	30932474
DeepCCS	[M-2H]-	220.278	30932474
DeepCCS	[M+Na]+	195.843	30932474
AllCCS	[M+H]+	185.9	32859911
AllCCS	[M+H-H2O]+	183.7	32859911
AllCCS	[M+NH4]+	187.9	32859911
AllCCS	[M+Na]+	188.5	32859911
AllCCS	[M-H]-	185.8	32859911
AllCCS	[M+Na-2H]-	186.2	32859911
AllCCS	[M+HCOO]-	186.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chloramphenicol succinate	OC(C(COC(=O)CCC(O)=O)NC(=O)C(Cl)Cl)C1=CC=C(C=C1)[N+]([O-])=O	4619.3	Standard polar	33892256
Chloramphenicol succinate	OC(C(COC(=O)CCC(O)=O)NC(=O)C(Cl)Cl)C1=CC=C(C=C1)[N+]([O-])=O	2520.5	Standard non polar	33892256
Chloramphenicol succinate	OC(C(COC(=O)CCC(O)=O)NC(=O)C(Cl)Cl)C1=CC=C(C=C1)[N+]([O-])=O	3311.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Chloramphenicol succinate,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(=O)OCC(C(O[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(Cl)Cl)[Si](C)(C)C	3149.8	Semi standard non polar	33892256
Chloramphenicol succinate,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(=O)OCC(C(O[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(Cl)Cl)[Si](C)(C)C	3013.7	Standard non polar	33892256
Chloramphenicol succinate,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(=O)OCC(C(O[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(Cl)Cl)[Si](C)(C)C	3841.7	Standard polar	33892256
Chloramphenicol succinate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)OCC(C(O[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(Cl)Cl)[Si](C)(C)C(C)(C)C	3881.2	Semi standard non polar	33892256
Chloramphenicol succinate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)OCC(C(O[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(Cl)Cl)[Si](C)(C)C(C)(C)C	3590.7	Standard non polar	33892256
Chloramphenicol succinate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)OCC(C(O[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(Cl)Cl)[Si](C)(C)C(C)(C)C	3932.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Chloramphenicol succinate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uk9-8903200000-06dbe544ea894abee5e0	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chloramphenicol succinate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chloramphenicol succinate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chloramphenicol succinate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chloramphenicol succinate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chloramphenicol succinate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chloramphenicol succinate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chloramphenicol succinate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chloramphenicol succinate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chloramphenicol succinate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chloramphenicol succinate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chloramphenicol succinate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chloramphenicol succinate GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chloramphenicol succinate GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	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

2608

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Chloramphenicol

METLIN ID

Not Available

PubChem Compound

2709

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 Chloramphenicol succinate (HMDB0250088)

MOL for HMDB0250088 (Chloramphenicol succinate)

3D MOL for HMDB0250088 (Chloramphenicol succinate)

3D SDF for HMDB0250088 (Chloramphenicol succinate)

3D-SDF for HMDB0250088 (Chloramphenicol succinate)

PDB for HMDB0250088 (Chloramphenicol succinate)

3D PDB for HMDB0250088 (Chloramphenicol succinate)

SMILES for HMDB0250088 (Chloramphenicol succinate)

INCHI for HMDB0250088 (Chloramphenicol succinate)

Structure for HMDB0250088 (Chloramphenicol succinate)

3D Structure for HMDB0250088 (Chloramphenicol succinate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra