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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-12-19 18:49:33 UTC

Update Date

2021-09-14 15:39:03 UTC

HMDB ID

HMDB0061386

Secondary Accession Numbers

HMDB61386

Metabolite Identification

Common Name

Triclosan glucuronide

Description

Triclosan glucuronide is a metabolite of the bacteriostat, Triclosan. Triclosan is metabolized to the glucuronide, and to the sulfate. Triclosan is an antibacterial and antifungal agent. It is a polychloro phenoxy phenol. It is present in soaps, shampoos, deodorants, toothpastes, mouth washes, and cleaning supplies. Triclosan has been shown to be effective in reducing and controlling bacterial contamination on the hands and on treated products. (Wikipedia)

Structure

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

  Mrv0541 12191312472D          

 29 31  0  0  0  0            999 V2000
   -3.3884    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1029   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1029   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3884   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6739   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6739   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9595    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5305    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5305   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1839   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1839   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3884    1.0018    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8173   -1.4732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8984   -1.4732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5305    1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840    1.4143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8984    2.6518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1840    2.2393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8984    1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129    1.4143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6129    2.2393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5305    2.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984    3.4768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3274    2.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3274    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0418    1.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3274    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
  9  8  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  1 14  1  0  0  0  0
  3 15  1  0  0  0  0
 12 16  1  0  0  0  0
  9 17  1  0  0  0  0
 18 17  1  1  0  0  0
 20 18  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  6  0  0  0
 19 25  1  1  0  0  0
 23 26  1  6  0  0  0
 22 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END

HMDB0061386
     RDKit          3D
Triclosan glucuronide
 44 46  0  0  0  0  0  0  0  0999 V2000
   -4.5873    0.0790    1.9026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3315    0.1487    1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551   -0.7743    2.2425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599    1.2948    0.8521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5259    1.2266    0.7410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705    0.6806   -0.3781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9718   -0.6867   -0.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -1.6628   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308   -2.9665   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196   -4.0193   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2646   -5.6668   -0.2825 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6352   -3.8154    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1176   -2.5249    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708   -1.4475    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7345   -0.1794    0.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239    0.4442    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204   -0.0834    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2874    0.6299    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3101    1.8818    0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8370    2.7304    0.7909 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1233    2.4327    1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513    1.7426    1.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478    2.4721    1.6081 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738    1.0910   -1.6618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7139    2.4854   -1.6638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871    0.5100   -1.5112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9727   -0.8363   -1.1823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6821    1.3145   -0.3755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8249    2.6294   -0.8484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650   -1.7092    2.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226    2.2149    1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537    1.0802   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5636   -3.1638   -0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335   -4.6450    0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1253   -2.3954    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1619   -1.0757   -0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2298    0.1765   -0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189    3.4437    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461    0.6685   -2.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    2.8683   -2.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716    0.6137   -2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5913   -1.4139   -1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7040    0.9220   -0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7036    3.2847   -0.1118 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
  6 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28  4  1  0
 14  8  1  0
 22 16  1  0
  3 30  1  0
  4 31  1  1
  6 32  1  6
  9 33  1  0
 12 34  1  0
 13 35  1  0
 17 36  1  0
 18 37  1  0
 21 38  1  0
 24 39  1  6
 25 40  1  0
 26 41  1  6
 27 42  1  0
 28 43  1  1
 29 44  1  0
M  END

  Mrv0541 12191312472D          

 29 31  0  0  0  0            999 V2000
   -3.3884    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1029   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1029   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3884   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6739   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6739   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9595    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5305    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5305   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1839   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1839   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3884    1.0018    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8173   -1.4732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8984   -1.4732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5305    1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840    1.4143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8984    2.6518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1840    2.2393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8984    1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129    1.4143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6129    2.2393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5305    2.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984    3.4768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3274    2.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3274    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0418    1.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3274    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
  9  8  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  1 14  1  0  0  0  0
  3 15  1  0  0  0  0
 12 16  1  0  0  0  0
  9 17  1  0  0  0  0
 18 17  1  1  0  0  0
 20 18  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  6  0  0  0
 19 25  1  1  0  0  0
 23 26  1  6  0  0  0
 22 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061386

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC2=CC(Cl)=CC=C2OC2=C(Cl)C=C(Cl)C=C2)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H15Cl3O8/c19-7-1-3-10(9(21)5-7)27-11-4-2-8(20)6-12(11)28-18-15(24)13(22)14(23)16(29-18)17(25)26/h1-6,13-16,18,22-24H,(H,25,26)/t13-,14-,15+,16-,18+/m0/s1

> <INCHI_KEY>
DNYVWBJVOYZRCX-RNGZQALNSA-N

> <FORMULA>
C18H15Cl3O8

> <MOLECULAR_WEIGHT>
465.666

> <EXACT_MASS>
463.983250577

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
41.33589297856877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
3.0343081510000003

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.2166887947683

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8807595269940816

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827982220305

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
100.70589999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061386
     RDKit          3D
Triclosan glucuronide
 44 46  0  0  0  0  0  0  0  0999 V2000
   -4.5873    0.0790    1.9026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3315    0.1487    1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551   -0.7743    2.2425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599    1.2948    0.8521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5259    1.2266    0.7410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705    0.6806   -0.3781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9718   -0.6867   -0.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -1.6628   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308   -2.9665   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196   -4.0193   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2646   -5.6668   -0.2825 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6352   -3.8154    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1176   -2.5249    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708   -1.4475    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7345   -0.1794    0.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239    0.4442    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204   -0.0834    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2874    0.6299    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3101    1.8818    0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8370    2.7304    0.7909 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1233    2.4327    1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513    1.7426    1.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478    2.4721    1.6081 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738    1.0910   -1.6618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7139    2.4854   -1.6638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871    0.5100   -1.5112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9727   -0.8363   -1.1823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6821    1.3145   -0.3755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8249    2.6294   -0.8484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650   -1.7092    2.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226    2.2149    1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537    1.0802   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5636   -3.1638   -0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335   -4.6450    0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1253   -2.3954    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1619   -1.0757   -0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2298    0.1765   -0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189    3.4437    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461    0.6685   -2.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    2.8683   -2.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716    0.6137   -2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5913   -1.4139   -1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7040    0.9220   -0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7036    3.2847   -0.1118 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
  6 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28  4  1  0
 14  8  1  0
 22 16  1  0
  3 30  1  0
  4 31  1  1
  6 32  1  6
  9 33  1  0
 12 34  1  0
 13 35  1  0
 17 36  1  0
 18 37  1  0
 21 38  1  0
 24 39  1  6
 25 40  1  0
 26 41  1  6
 27 42  1  0
 28 43  1  1
 29 44  1  0
M  END

HEADER    PROTEIN                                 19-DEC-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-13         0                                  
HETATM    1  C   UNK     0      -6.325   0.330   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.659  -0.440   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.659  -1.980   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.325  -2.750   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.991  -1.980   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.991  -0.440   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.658   0.330   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.324  -0.440   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.990   0.330   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.324  -1.980   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.990  -2.750   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.343  -1.980   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.343  -0.440   0.000  0.00  0.00           C+0
HETATM   14 Cl   UNK     0      -6.325   1.870   0.000  0.00  0.00          Cl+0
HETATM   15 Cl   UNK     0      -8.992  -2.750   0.000  0.00  0.00          Cl+0
HETATM   16 Cl   UNK     0       1.677  -2.750   0.000  0.00  0.00          Cl+0
HETATM   17  O   UNK     0      -0.990   1.870   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.343   2.640   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.677   4.950   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.343   4.180   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.677   1.870   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.011   2.640   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.011   4.180   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.990   4.950   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.677   6.490   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.344   4.950   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.344   1.870   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.678   2.640   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.344   0.330   0.000  0.00  0.00           O+0
CONECT    1    2    6   14                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8   13   17                                                  
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13    9   12                                                       
CONECT   14    1                                                            
CONECT   15    3                                                            
CONECT   16   12                                                            
CONECT   17    9   18                                                       
CONECT   18   17   20   21                                                  
CONECT   19   20   23   25                                                  
CONECT   20   18   19   24                                                  
CONECT   21   18   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   19   22   26                                                  
CONECT   24   20                                                            
CONECT   25   19                                                            
CONECT   26   23                                                            
CONECT   27   22   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0061386
HETATM    1  O1  UNL     1      -4.587   0.079   1.903  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.332   0.149   1.705  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.455  -0.774   2.242  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.860   1.295   0.852  1.00  0.00           C  
HETATM    5  O3  UNL     1      -1.526   1.227   0.741  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.970   0.681  -0.378  1.00  0.00           C  
HETATM    7  O4  UNL     1      -0.972  -0.687  -0.319  1.00  0.00           O  
HETATM    8  C4  UNL     1      -0.075  -1.663  -0.116  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.531  -2.967  -0.270  1.00  0.00           C  
HETATM   10  C6  UNL     1       0.320  -4.019  -0.085  1.00  0.00           C  
HETATM   11 CL1  UNL     1      -0.265  -5.667  -0.282  1.00  0.00          CL  
HETATM   12  C7  UNL     1       1.635  -3.815   0.257  1.00  0.00           C  
HETATM   13  C8  UNL     1       2.118  -2.525   0.419  1.00  0.00           C  
HETATM   14  C9  UNL     1       1.271  -1.448   0.235  1.00  0.00           C  
HETATM   15  O5  UNL     1       1.735  -0.179   0.386  1.00  0.00           O  
HETATM   16  C10 UNL     1       2.924   0.444   0.447  1.00  0.00           C  
HETATM   17  C11 UNL     1       4.120  -0.083   0.022  1.00  0.00           C  
HETATM   18  C12 UNL     1       5.287   0.630   0.139  1.00  0.00           C  
HETATM   19  C13 UNL     1       5.310   1.882   0.675  1.00  0.00           C  
HETATM   20 CL2  UNL     1       6.837   2.730   0.791  1.00  0.00          CL  
HETATM   21  C14 UNL     1       4.123   2.433   1.106  1.00  0.00           C  
HETATM   22  C15 UNL     1       2.951   1.743   1.002  1.00  0.00           C  
HETATM   23 CL3  UNL     1       1.448   2.472   1.608  1.00  0.00          CL  
HETATM   24  C16 UNL     1      -1.674   1.091  -1.662  1.00  0.00           C  
HETATM   25  O6  UNL     1      -1.714   2.485  -1.664  1.00  0.00           O  
HETATM   26  C17 UNL     1      -3.087   0.510  -1.511  1.00  0.00           C  
HETATM   27  O7  UNL     1      -2.973  -0.836  -1.182  1.00  0.00           O  
HETATM   28  C18 UNL     1      -3.682   1.314  -0.375  1.00  0.00           C  
HETATM   29  O8  UNL     1      -3.825   2.629  -0.848  1.00  0.00           O  
HETATM   30  H1  UNL     1      -2.765  -1.709   2.407  1.00  0.00           H  
HETATM   31  H2  UNL     1      -3.123   2.215   1.455  1.00  0.00           H  
HETATM   32  H3  UNL     1       0.054   1.080  -0.471  1.00  0.00           H  
HETATM   33  H4  UNL     1      -1.564  -3.164  -0.538  1.00  0.00           H  
HETATM   34  H5  UNL     1       2.333  -4.645   0.409  1.00  0.00           H  
HETATM   35  H6  UNL     1       3.125  -2.395   0.729  1.00  0.00           H  
HETATM   36  H7  UNL     1       4.162  -1.076  -0.469  1.00  0.00           H  
HETATM   37  H8  UNL     1       6.230   0.176  -0.209  1.00  0.00           H  
HETATM   38  H9  UNL     1       4.119   3.444   1.541  1.00  0.00           H  
HETATM   39  H10 UNL     1      -1.146   0.669  -2.519  1.00  0.00           H  
HETATM   40  H11 UNL     1      -1.307   2.868  -2.478  1.00  0.00           H  
HETATM   41  H12 UNL     1      -3.672   0.614  -2.420  1.00  0.00           H  
HETATM   42  H13 UNL     1      -3.591  -1.414  -1.695  1.00  0.00           H  
HETATM   43  H14 UNL     1      -4.704   0.922  -0.206  1.00  0.00           H  
HETATM   44  H15 UNL     1      -3.704   3.285  -0.112  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   30
CONECT    4    5   28   31
CONECT    5    6
CONECT    6    7   24   32
CONECT    7    8
CONECT    8    9    9   14
CONECT    9   10   33
CONECT   10   11   12   12
CONECT   12   13   34
CONECT   13   14   14   35
CONECT   14   15
CONECT   15   16
CONECT   16   17   17   22
CONECT   17   18   36
CONECT   18   19   19   37
CONECT   19   20   21
CONECT   21   22   22   38
CONECT   22   23
CONECT   24   25   26   39
CONECT   25   40
CONECT   26   27   28   41
CONECT   27   42
CONECT   28   29   43
CONECT   29   44
END

HMDB0061386
     RDKit          3D
Triclosan glucuronide
 44 46  0  0  0  0  0  0  0  0999 V2000
   -4.5873    0.0790    1.9026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3315    0.1487    1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551   -0.7743    2.2425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599    1.2948    0.8521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5259    1.2266    0.7410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705    0.6806   -0.3781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9718   -0.6867   -0.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -1.6628   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308   -2.9665   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196   -4.0193   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2646   -5.6668   -0.2825 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6352   -3.8154    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1176   -2.5249    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708   -1.4475    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7345   -0.1794    0.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239    0.4442    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204   -0.0834    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2874    0.6299    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3101    1.8818    0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8370    2.7304    0.7909 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1233    2.4327    1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513    1.7426    1.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478    2.4721    1.6081 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738    1.0910   -1.6618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7139    2.4854   -1.6638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871    0.5100   -1.5112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9727   -0.8363   -1.1823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6821    1.3145   -0.3755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8249    2.6294   -0.8484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650   -1.7092    2.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226    2.2149    1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537    1.0802   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5636   -3.1638   -0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335   -4.6450    0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1253   -2.3954    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1619   -1.0757   -0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2298    0.1765   -0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189    3.4437    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461    0.6685   -2.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    2.8683   -2.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716    0.6137   -2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5913   -1.4139   -1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7040    0.9220   -0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7036    3.2847   -0.1118 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
  6 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28  4  1  0
 14  8  1  0
 22 16  1  0
  3 30  1  0
  4 31  1  1
  6 32  1  6
  9 33  1  0
 12 34  1  0
 13 35  1  0
 17 36  1  0
 18 37  1  0
 21 38  1  0
 24 39  1  6
 25 40  1  0
 26 41  1  6
 27 42  1  0
 28 43  1  1
 29 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S,3S,4S,5R,6S)-6-[5-Chloro-2-(2,4-dichlorophenoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₁₈H₁₅Cl₃O₈

Average Molecular Weight

465.666

Monoisotopic Molecular Weight

463.983250577

IUPAC Name

(2S,3S,4S,5R,6S)-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

63156-12-7

SMILES

O[C@@H]1[C@@H](O)[C@H](OC2=CC(Cl)=CC=C2OC2=C(Cl)C=C(Cl)C=C2)O[C@@H]([C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C18H15Cl3O8/c19-7-1-3-10(9(21)5-7)27-11-4-2-8(20)6-12(11)28-18-15(24)13(22)14(23)16(29-18)17(25)26/h1-6,13-16,18,22-24H,(H,25,26)/t13-,14-,15+,16-,18+/m0/s1

InChI Key

DNYVWBJVOYZRCX-RNGZQALNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
1-o-glucuronide
O-glucuronide
Diphenylether
Glucuronic acid or derivatives
Hexose monosaccharide
Diaryl ether
O-glycosyl compound
Phenoxy compound
1,3-dichlorobenzene
Phenol ether
Beta-hydroxy acid
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Pyran
Hydroxy acid
Monosaccharide
Oxane
Secondary alcohol
Acetal
Ether
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Polyol
Hydrocarbon derivative
Alcohol
Organic oxide
Carbonyl group
Organochloride
Organohalogen compound
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: 22173800)

Tissue

Epithelium

Epidermis (HMDB: HMDB0061386)

Excreta

Biofluid or Excreta

Urine (PMID: 10722890)

Source

Endogenous

Endogenous (HMDB: HMDB0061386)

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
Water Solubility	0.14 g/L	ALOGPS
logP	2.94	ALOGPS
logP	3.03	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	2.88	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	100.71 m³·mol⁻¹	ChemAxon
Polarizability	41.34 Å³	ChemAxon
Number of Rings	3	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]+	185.196	30932474
DeepCCS	[M-H]-	182.801	30932474
DeepCCS	[M-2H]-	215.684	30932474
DeepCCS	[M+Na]+	191.109	30932474
AllCCS	[M+H]+	196.0	32859911
AllCCS	[M+H-H2O]+	193.8	32859911
AllCCS	[M+NH4]+	198.0	32859911
AllCCS	[M+Na]+	198.6	32859911
AllCCS	[M-H]-	190.0	32859911
AllCCS	[M+Na-2H]-	189.9	32859911
AllCCS	[M+HCOO]-	189.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Triclosan glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=CC(Cl)=CC=C2OC2=C(Cl)C=C(Cl)C=C2)O[C@@H]([C@H]1O)C(O)=O	5166.4	Standard polar	33892256
Triclosan glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=CC(Cl)=CC=C2OC2=C(Cl)C=C(Cl)C=C2)O[C@@H]([C@H]1O)C(O)=O	3338.5	Standard non polar	33892256
Triclosan glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=CC(Cl)=CC=C2OC2=C(Cl)C=C(Cl)C=C2)O[C@@H]([C@H]1O)C(O)=O	3702.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Triclosan glucuronide,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC(Cl)=CC=C2OC2=CC=C(Cl)C=C2Cl)O[C@H](C(=O)O)[C@H]1O	3332.7	Semi standard non polar	33892256
Triclosan glucuronide,1TMS,isomer #2	C[Si](C)(C)O[C@H]1[C@H](OC2=CC(Cl)=CC=C2OC2=CC=C(Cl)C=C2Cl)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3320.8	Semi standard non polar	33892256
Triclosan glucuronide,1TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC(Cl)=CC=C2OC2=CC=C(Cl)C=C2Cl)[C@H](O)[C@H]1O	3315.2	Semi standard non polar	33892256
Triclosan glucuronide,1TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(Cl)=CC=C2OC2=CC=C(Cl)C=C2Cl)[C@H](O)[C@@H](O)[C@@H]1O	3282.3	Semi standard non polar	33892256
Triclosan glucuronide,2TMS,isomer #1	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC(Cl)=CC=C2OC2=CC=C(Cl)C=C2Cl)[C@@H]1O[Si](C)(C)C	3287.1	Semi standard non polar	33892256
Triclosan glucuronide,2TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(Cl)=CC=C2OC2=CC=C(Cl)C=C2Cl)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3290.6	Semi standard non polar	33892256
Triclosan glucuronide,2TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC(Cl)=CC=C2OC2=CC=C(Cl)C=C2Cl)[C@H](O)[C@H]1O[Si](C)(C)C	3295.3	Semi standard non polar	33892256
Triclosan glucuronide,2TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(Cl)=CC=C2OC2=CC=C(Cl)C=C2Cl)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3299.4	Semi standard non polar	33892256
Triclosan glucuronide,2TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC(Cl)=CC=C2OC2=CC=C(Cl)C=C2Cl)[C@H](O[Si](C)(C)C)[C@H]1O	3305.5	Semi standard non polar	33892256
Triclosan glucuronide,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(Cl)=CC=C2OC2=CC=C(Cl)C=C2Cl)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3295.2	Semi standard non polar	33892256
Triclosan glucuronide,3TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC(Cl)=CC=C2OC2=CC=C(Cl)C=C2Cl)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	3323.1	Semi standard non polar	33892256
Triclosan glucuronide,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(Cl)=CC=C2OC2=CC=C(Cl)C=C2Cl)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3315.5	Semi standard non polar	33892256
Triclosan glucuronide,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(Cl)=CC=C2OC2=CC=C(Cl)C=C2Cl)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3324.7	Semi standard non polar	33892256
Triclosan glucuronide,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(Cl)=CC=C2OC2=CC=C(Cl)C=C2Cl)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3342.1	Semi standard non polar	33892256
Triclosan glucuronide,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(Cl)=CC=C2OC2=CC=C(Cl)C=C2Cl)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3369.6	Semi standard non polar	33892256
Triclosan glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC(Cl)=CC=C2OC2=CC=C(Cl)C=C2Cl)O[C@H](C(=O)O)[C@H]1O	3586.6	Semi standard non polar	33892256
Triclosan glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC(Cl)=CC=C2OC2=CC=C(Cl)C=C2Cl)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3581.6	Semi standard non polar	33892256
Triclosan glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC(Cl)=CC=C2OC2=CC=C(Cl)C=C2Cl)[C@H](O)[C@H]1O	3576.2	Semi standard non polar	33892256
Triclosan glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(Cl)=CC=C2OC2=CC=C(Cl)C=C2Cl)[C@H](O)[C@@H](O)[C@@H]1O	3559.0	Semi standard non polar	33892256
Triclosan glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC(Cl)=CC=C2OC2=CC=C(Cl)C=C2Cl)[C@@H]1O[Si](C)(C)C(C)(C)C	3820.9	Semi standard non polar	33892256
Triclosan glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(Cl)=CC=C2OC2=CC=C(Cl)C=C2Cl)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3811.4	Semi standard non polar	33892256
Triclosan glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC(Cl)=CC=C2OC2=CC=C(Cl)C=C2Cl)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3814.4	Semi standard non polar	33892256
Triclosan glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(Cl)=CC=C2OC2=CC=C(Cl)C=C2Cl)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3821.9	Semi standard non polar	33892256
Triclosan glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC(Cl)=CC=C2OC2=CC=C(Cl)C=C2Cl)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3830.8	Semi standard non polar	33892256
Triclosan glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(Cl)=CC=C2OC2=CC=C(Cl)C=C2Cl)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3817.0	Semi standard non polar	33892256
Triclosan glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC(Cl)=CC=C2OC2=CC=C(Cl)C=C2Cl)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	4007.2	Semi standard non polar	33892256
Triclosan glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(Cl)=CC=C2OC2=CC=C(Cl)C=C2Cl)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4023.0	Semi standard non polar	33892256
Triclosan glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(Cl)=CC=C2OC2=CC=C(Cl)C=C2Cl)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4018.3	Semi standard non polar	33892256
Triclosan glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(Cl)=CC=C2OC2=CC=C(Cl)C=C2Cl)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4049.0	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 - Triclosan glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-9211100000-30616a057458ecd45220	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triclosan glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-014i-4051029000-5bdc19c42db9676e1f3b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triclosan glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triclosan glucuronide 10V, Positive-QTOF	splash10-01p9-0180900000-acdd3e38c7efa56ddff5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triclosan glucuronide 20V, Positive-QTOF	splash10-000i-0190100000-68ef70cdd64a5fc30c3f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triclosan glucuronide 40V, Positive-QTOF	splash10-000l-2960000000-184b36ef842b683f7771	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triclosan glucuronide 10V, Negative-QTOF	splash10-03dr-0240900000-2b15fc89900591b603a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triclosan glucuronide 20V, Negative-QTOF	splash10-000i-1390300000-3ac6c2e6bb6147166564	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triclosan glucuronide 40V, Negative-QTOF	splash10-03du-3980000000-404950d584cdf3820e39	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triclosan glucuronide 10V, Negative-QTOF	splash10-000i-0090700000-f90c6b3e9de87b58dc8f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triclosan glucuronide 20V, Negative-QTOF	splash10-001r-9060100000-d45987d8b9bbaa598a40	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triclosan glucuronide 40V, Negative-QTOF	splash10-001i-9210000000-afb31f390b70bb071874	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triclosan glucuronide 10V, Positive-QTOF	splash10-03dr-0140900000-e0250f50964fb70065d1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triclosan glucuronide 20V, Positive-QTOF	splash10-01p2-0323900000-b3d7357364478028d6fe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triclosan glucuronide 40V, Positive-QTOF	splash10-01ri-5922100000-9597c13edff6618134d8	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Epidermis

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	N/A	22173800	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	N/A	10722890	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	N/A	10722890	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

71752714

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

Not Available

Showing metabocard for Triclosan glucuronide (HMDB0061386)

MOL for HMDB0061386 (Triclosan glucuronide)

3D MOL for HMDB0061386 (Triclosan glucuronide)

3D SDF for HMDB0061386 (Triclosan glucuronide)

3D-SDF for HMDB0061386 (Triclosan glucuronide)

PDB for HMDB0061386 (Triclosan glucuronide)

3D PDB for HMDB0061386 (Triclosan glucuronide)

SMILES for HMDB0061386 (Triclosan glucuronide)

INCHI for HMDB0061386 (Triclosan glucuronide)

Structure for HMDB0061386 (Triclosan glucuronide)

3D Structure for HMDB0061386 (Triclosan glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra