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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:03:32 UTC

Update Date

2021-09-26 23:01:19 UTC

HMDB ID

HMDB0250086

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Chloramphenicol glucuronide

Description

6-{2-[(2,2-dichloro-1-hydroxyethylidene)amino]-3-hydroxy-3-(4-nitrophenyl)propoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. 6-{2-[(2,2-dichloro-1-hydroxyethylidene)amino]-3-hydroxy-3-(4-nitrophenyl)propoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Chloramphenicol glucuronide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chloramphenicol glucuronide 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


  Mrv1533004251505532D          

 32 33  0  0  0  0            999 V2000
    0.6039   -1.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.7605    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
    1.8414   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -1.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -1.7605    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -3.1895    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.8118    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6664    2.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.8118    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  3 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
  2 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  CHG  2  30   1  32  -1
M  END

HMDB0250086
     RDKit          3D
Chloramphenicol glucuronide
 52 53  0  0  0  0  0  0  0  0999 V2000
   -2.6993    4.2928    0.1517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795    4.0513    0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777    2.7461    1.0756 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649    1.6106    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308    1.1104   -0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935    0.7810    0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5177    0.3056   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818   -0.9842    0.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6895   -1.6418   -0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374   -2.9274   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096   -3.2378    1.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9354   -3.7782   -0.6346 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9686   -0.8900   -0.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532   -1.2358    0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8131    0.5863   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0487    1.1573   -0.6241 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523    1.1300   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664    0.9377    1.2420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742    0.4685    1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1518    0.7144    2.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283   -0.6925    0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208   -0.5902   -0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003   -1.7100   -1.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7033   -2.9621   -1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051   -4.0650   -1.7538 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.1761   -5.1813   -1.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6909   -3.9557   -3.0109 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.2052   -3.0539    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270   -1.9611    0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250    5.1415    1.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095    4.8300    3.5042 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0844    6.6591    1.4145 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5048    2.5751    1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650    1.9415   -0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9515    0.2419   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942    1.9394   -1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306    0.3004   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2256   -1.9066   -1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5082   -4.4152   -0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3656   -1.2394   -1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8296   -1.0217   -0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784    0.9422   -2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0340    1.1329    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167    2.1997   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4199    1.7806    1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3136    0.0152    1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2499   -0.1459    2.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2509    0.3776   -1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0815   -1.5801   -2.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2119   -4.0497    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369   -2.0442    1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1616    5.3008    1.4863 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  4 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  2  0
  2 30  1  0
 30 31  1  0
 30 32  1  0
 17  7  1  0
 29 21  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  7 37  1  0
  9 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
M  CHG  2  25   1  27  -1
M  END


  Mrv1533004251505532D          

 32 33  0  0  0  0            999 V2000
    0.6039   -1.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.7605    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
    1.8414   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -1.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -1.7605    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -3.1895    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.8118    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6664    2.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.8118    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  3 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
  2 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  CHG  2  30   1  32  -1
M  END
> <DATABASE_ID>
HMDB0250086

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(C(COC1OC(C(O)C(O)C1O)C(O)=O)NC(=O)C(Cl)Cl)C1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H20Cl2N2O11/c18-14(19)15(26)20-8(9(22)6-1-3-7(4-2-6)21(29)30)5-31-17-12(25)10(23)11(24)13(32-17)16(27)28/h1-4,8-14,17,22-25H,5H2,(H,20,26)(H,27,28)

> <INCHI_KEY>
UARPTSDFEIFMJP-UHFFFAOYSA-N

> <FORMULA>
C17H20Cl2N2O11

> <MOLECULAR_WEIGHT>
499.25

> <EXACT_MASS>
498.0444149

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.84435148261111

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[2-(2,2-dichloroacetamido)-3-hydroxy-3-(4-nitrophenyl)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
-0.5718576196666667

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.624712995072795

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1185298811667463

> <JCHEM_PKA_STRONGEST_BASIC>
-3.420368412430828

> <JCHEM_POLAR_SURFACE_AREA>
208.92

> <JCHEM_REFRACTIVITY>
104.47719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[2-(2,2-dichloroacetamido)-3-hydroxy-3-(4-nitrophenyl)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250086
     RDKit          3D
Chloramphenicol glucuronide
 52 53  0  0  0  0  0  0  0  0999 V2000
   -2.6993    4.2928    0.1517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795    4.0513    0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777    2.7461    1.0756 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649    1.6106    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308    1.1104   -0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935    0.7810    0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5177    0.3056   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818   -0.9842    0.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6895   -1.6418   -0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374   -2.9274   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096   -3.2378    1.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9354   -3.7782   -0.6346 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9686   -0.8900   -0.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532   -1.2358    0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8131    0.5863   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0487    1.1573   -0.6241 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523    1.1300   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664    0.9377    1.2420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742    0.4685    1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1518    0.7144    2.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283   -0.6925    0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208   -0.5902   -0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003   -1.7100   -1.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7033   -2.9621   -1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051   -4.0650   -1.7538 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.1761   -5.1813   -1.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6909   -3.9557   -3.0109 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.2052   -3.0539    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270   -1.9611    0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250    5.1415    1.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095    4.8300    3.5042 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0844    6.6591    1.4145 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5048    2.5751    1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650    1.9415   -0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9515    0.2419   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942    1.9394   -1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306    0.3004   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2256   -1.9066   -1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5082   -4.4152   -0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3656   -1.2394   -1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8296   -1.0217   -0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784    0.9422   -2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0340    1.1329    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167    2.1997   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4199    1.7806    1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3136    0.0152    1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2499   -0.1459    2.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2509    0.3776   -1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0815   -1.5801   -2.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2119   -4.0497    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369   -2.0442    1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1616    5.3008    1.4863 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  4 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  2  0
  2 30  1  0
 30 31  1  0
 30 32  1  0
 17  7  1  0
 29 21  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  7 37  1  0
  9 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
M  CHG  2  25   1  27  -1
M  END

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  O   UNK     0       1.127  -1.953   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667  -1.953   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.437  -3.286   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.437  -5.954   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667  -7.287   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.437  -8.621   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.667  -9.955   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.127  -9.955   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.357 -11.288   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.357  -8.621   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.183  -8.621   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.127  -7.287   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.357  -5.954   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.437 -11.288   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667 -12.622   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.977 -11.288   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       4.977  -3.286   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       5.747  -4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.977  -5.954   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.287  -4.620   0.000  0.00  0.00           C+0
HETATM   22 Cl   UNK     0       8.057  -3.286   0.000  0.00  0.00          Cl+0
HETATM   23 Cl   UNK     0       8.057  -5.954   0.000  0.00  0.00          Cl+0
HETATM   24  C   UNK     0       3.437  -0.619   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   0.715   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.437   2.048   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.977   2.048   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.747   0.715   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.977  -0.619   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       5.747   3.382   0.000  0.00  0.00           N+1
HETATM   31  O   UNK     0       4.977   4.716   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       7.287   3.382   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    6   14                                                  
CONECT   14   13                                                            
CONECT   15    8   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    3   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    2   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

COMPND    HMDB0250086
HETATM    1  O1  UNL     1      -2.699   4.293   0.152  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.780   4.051   0.952  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.278   2.746   1.076  1.00  0.00           N  
HETATM    4  C2  UNL     1      -1.765   1.611   0.315  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.631   1.110  -0.608  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.393   0.781   0.317  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.518   0.306  -0.300  1.00  0.00           C  
HETATM    8  O3  UNL     1       1.782  -0.984   0.083  1.00  0.00           O  
HETATM    9  C5  UNL     1       2.690  -1.642  -0.696  1.00  0.00           C  
HETATM   10  C6  UNL     1       3.037  -2.927  -0.048  1.00  0.00           C  
HETATM   11  O4  UNL     1       2.510  -3.238   1.040  1.00  0.00           O  
HETATM   12  O5  UNL     1       3.935  -3.778  -0.635  1.00  0.00           O  
HETATM   13  C7  UNL     1       3.969  -0.890  -0.936  1.00  0.00           C  
HETATM   14  O6  UNL     1       4.953  -1.236   0.003  1.00  0.00           O  
HETATM   15  C8  UNL     1       3.813   0.586  -1.002  1.00  0.00           C  
HETATM   16  O7  UNL     1       5.049   1.157  -0.624  1.00  0.00           O  
HETATM   17  C9  UNL     1       2.752   1.130  -0.067  1.00  0.00           C  
HETATM   18  O8  UNL     1       3.166   0.938   1.242  1.00  0.00           O  
HETATM   19  C10 UNL     1      -2.174   0.468   1.141  1.00  0.00           C  
HETATM   20  O9  UNL     1      -3.152   0.714   2.106  1.00  0.00           O  
HETATM   21  C11 UNL     1      -2.728  -0.692   0.359  1.00  0.00           C  
HETATM   22  C12 UNL     1      -3.221  -0.590  -0.909  1.00  0.00           C  
HETATM   23  C13 UNL     1      -3.700  -1.710  -1.584  1.00  0.00           C  
HETATM   24  C14 UNL     1      -3.703  -2.962  -1.015  1.00  0.00           C  
HETATM   25  N2  UNL     1      -4.205  -4.065  -1.754  1.00  0.00           N1+
HETATM   26  O10 UNL     1      -4.176  -5.181  -1.168  1.00  0.00           O  
HETATM   27  O11 UNL     1      -4.691  -3.956  -3.011  1.00  0.00           O1-
HETATM   28  C15 UNL     1      -3.205  -3.054   0.264  1.00  0.00           C  
HETATM   29  C16 UNL     1      -2.727  -1.961   0.948  1.00  0.00           C  
HETATM   30  C17 UNL     1      -1.225   5.142   1.763  1.00  0.00           C  
HETATM   31 CL1  UNL     1      -1.410   4.830   3.504  1.00  0.00          CL  
HETATM   32 CL2  UNL     1      -2.084   6.659   1.415  1.00  0.00          CL  
HETATM   33  H1  UNL     1      -0.505   2.575   1.756  1.00  0.00           H  
HETATM   34  H2  UNL     1      -2.565   1.941  -0.349  1.00  0.00           H  
HETATM   35  H3  UNL     1      -0.952   0.242  -1.164  1.00  0.00           H  
HETATM   36  H4  UNL     1      -0.294   1.939  -1.277  1.00  0.00           H  
HETATM   37  H5  UNL     1       1.331   0.300  -1.404  1.00  0.00           H  
HETATM   38  H6  UNL     1       2.226  -1.907  -1.680  1.00  0.00           H  
HETATM   39  H7  UNL     1       4.508  -4.415  -0.091  1.00  0.00           H  
HETATM   40  H8  UNL     1       4.366  -1.239  -1.928  1.00  0.00           H  
HETATM   41  H9  UNL     1       5.830  -1.022  -0.397  1.00  0.00           H  
HETATM   42  H10 UNL     1       3.578   0.942  -2.035  1.00  0.00           H  
HETATM   43  H11 UNL     1       5.034   1.133   0.378  1.00  0.00           H  
HETATM   44  H12 UNL     1       2.617   2.200  -0.320  1.00  0.00           H  
HETATM   45  H13 UNL     1       3.420   1.781   1.690  1.00  0.00           H  
HETATM   46  H14 UNL     1      -1.314   0.015   1.718  1.00  0.00           H  
HETATM   47  H15 UNL     1      -3.250  -0.146   2.609  1.00  0.00           H  
HETATM   48  H16 UNL     1      -3.251   0.378  -1.388  1.00  0.00           H  
HETATM   49  H17 UNL     1      -4.082  -1.580  -2.591  1.00  0.00           H  
HETATM   50  H18 UNL     1      -3.212  -4.050   0.707  1.00  0.00           H  
HETATM   51  H19 UNL     1      -2.337  -2.044   1.955  1.00  0.00           H  
HETATM   52  H20 UNL     1      -0.162   5.301   1.486  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   30
CONECT    3    4   33
CONECT    4    5   19   34
CONECT    5    6   35   36
CONECT    6    7
CONECT    7    8   17   37
CONECT    8    9
CONECT    9   10   13   38
CONECT   10   11   11   12
CONECT   12   39
CONECT   13   14   15   40
CONECT   14   41
CONECT   15   16   17   42
CONECT   16   43
CONECT   17   18   44
CONECT   18   45
CONECT   19   20   21   46
CONECT   20   47
CONECT   21   22   22   29
CONECT   22   23   48
CONECT   23   24   24   49
CONECT   24   25   28
CONECT   25   26   26   27
CONECT   28   29   29   50
CONECT   29   51
CONECT   30   31   32   52
END

HMDB0250086
     RDKit          3D
Chloramphenicol glucuronide
 52 53  0  0  0  0  0  0  0  0999 V2000
   -2.6993    4.2928    0.1517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795    4.0513    0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777    2.7461    1.0756 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649    1.6106    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308    1.1104   -0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935    0.7810    0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5177    0.3056   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818   -0.9842    0.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6895   -1.6418   -0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374   -2.9274   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096   -3.2378    1.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9354   -3.7782   -0.6346 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9686   -0.8900   -0.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532   -1.2358    0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8131    0.5863   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0487    1.1573   -0.6241 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523    1.1300   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664    0.9377    1.2420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742    0.4685    1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1518    0.7144    2.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283   -0.6925    0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208   -0.5902   -0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003   -1.7100   -1.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7033   -2.9621   -1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051   -4.0650   -1.7538 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.1761   -5.1813   -1.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6909   -3.9557   -3.0109 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.2052   -3.0539    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270   -1.9611    0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250    5.1415    1.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095    4.8300    3.5042 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0844    6.6591    1.4145 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5048    2.5751    1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650    1.9415   -0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9515    0.2419   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942    1.9394   -1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306    0.3004   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2256   -1.9066   -1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5082   -4.4152   -0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3656   -1.2394   -1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8296   -1.0217   -0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784    0.9422   -2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0340    1.1329    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167    2.1997   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4199    1.7806    1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3136    0.0152    1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2499   -0.1459    2.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2509    0.3776   -1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0815   -1.5801   -2.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2119   -4.0497    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369   -2.0442    1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1616    5.3008    1.4863 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  4 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  2  0
  2 30  1  0
 30 31  1  0
 30 32  1  0
 17  7  1  0
 29 21  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  7 37  1  0
  9 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
M  CHG  2  25   1  27  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-{2-[(2,2-dichloro-1-hydroxyethylidene)amino]-3-hydroxy-3-(4-nitrophenyl)propoxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₁₇H₂₀Cl₂N₂O₁₁

Average Molecular Weight

499.25

Monoisotopic Molecular Weight

498.0444149

IUPAC Name

6-[2-(2,2-dichloroacetamido)-3-hydroxy-3-(4-nitrophenyl)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[2-(2,2-dichloroacetamido)-3-hydroxy-3-(4-nitrophenyl)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(C(COC1OC(C(O)C(O)C1O)C(O)=O)NC(=O)C(Cl)Cl)C1=CC=C(C=C1)[N+]([O-])=O

InChI Identifier

InChI=1S/C17H20Cl2N2O11/c18-14(19)15(26)20-8(9(22)6-1-3-7(4-2-6)21(29)30)5-31-17-12(25)10(23)11(24)13(32-17)16(27)28/h1-4,8-14,17,22-25H,5H2,(H,20,26)(H,27,28)

InChI Key

UARPTSDFEIFMJP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Nitrobenzene
Nitroaromatic compound
Beta-hydroxy acid
Hydroxy acid
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Oxane
Pyran
Secondary alcohol
C-nitro compound
Organic nitro compound
Acetal
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Polyol
Organic oxoazanium
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organic salt
Organopnictogen compound
Carbonyl group
Alcohol
Alkyl chloride
Aromatic alcohol
Organic nitrogen compound
Organohalogen compound
Alkyl halide
Organochloride
Organic cation
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-0.22	ALOGPS
logP	-0.57	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.12	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	208.92 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	104.48 m³·mol⁻¹	ChemAxon
Polarizability	43.84 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	192.948	30932474
DeepCCS	[M-H]-	190.59	30932474
DeepCCS	[M-2H]-	223.515	30932474
DeepCCS	[M+Na]+	199.041	30932474
AllCCS	[M+H]+	202.7	32859911
AllCCS	[M+H-H2O]+	200.8	32859911
AllCCS	[M+NH4]+	204.3	32859911
AllCCS	[M+Na]+	204.8	32859911
AllCCS	[M-H]-	198.9	32859911
AllCCS	[M+Na-2H]-	199.7	32859911
AllCCS	[M+HCOO]-	200.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.905 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.0 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1446.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	223.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	88.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	180.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	60.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	286.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	380.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	367.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	749.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	287.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1045.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	269.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	253.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	423.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	331.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	232.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chloramphenicol glucuronide	OC(C(COC1OC(C(O)C(O)C1O)C(O)=O)NC(=O)C(Cl)Cl)C1=CC=C(C=C1)[N+]([O-])=O	5083.7	Standard polar	33892256
Chloramphenicol glucuronide	OC(C(COC1OC(C(O)C(O)C1O)C(O)=O)NC(=O)C(Cl)Cl)C1=CC=C(C=C1)[N+]([O-])=O	3288.1	Standard non polar	33892256
Chloramphenicol glucuronide	OC(C(COC1OC(C(O)C(O)C1O)C(O)=O)NC(=O)C(Cl)Cl)C1=CC=C(C=C1)[N+]([O-])=O	4058.2	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 - Chloramphenicol glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fai-9812500000-69c8a626e160460ef2f4	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chloramphenicol glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chloramphenicol glucuronide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chloramphenicol glucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chloramphenicol glucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chloramphenicol glucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chloramphenicol glucuronide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chloramphenicol glucuronide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chloramphenicol glucuronide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chloramphenicol glucuronide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chloramphenicol glucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chloramphenicol glucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chloramphenicol glucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chloramphenicol glucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chloramphenicol glucuronide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chloramphenicol glucuronide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chloramphenicol glucuronide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chloramphenicol glucuronide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chloramphenicol glucuronide GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chloramphenicol glucuronide GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chloramphenicol glucuronide GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chloramphenicol glucuronide GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chloramphenicol glucuronide GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chloramphenicol glucuronide GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chloramphenicol glucuronide GC-MS (TMS_3_2) - 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14402409

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 glucuronide (HMDB0250086)

MOL for HMDB0250086 (Chloramphenicol glucuronide)

3D MOL for HMDB0250086 (Chloramphenicol glucuronide)

3D SDF for HMDB0250086 (Chloramphenicol glucuronide)

3D-SDF for HMDB0250086 (Chloramphenicol glucuronide)

PDB for HMDB0250086 (Chloramphenicol glucuronide)

3D PDB for HMDB0250086 (Chloramphenicol glucuronide)

SMILES for HMDB0250086 (Chloramphenicol glucuronide)

INCHI for HMDB0250086 (Chloramphenicol glucuronide)

Structure for HMDB0250086 (Chloramphenicol glucuronide)

3D Structure for HMDB0250086 (Chloramphenicol glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra