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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:08:06 UTC

Update Date

2021-09-14 14:59:05 UTC

HMDB ID

HMDB0060933

Secondary Accession Numbers

HMDB60933

Metabolite Identification

Common Name

Propofol glucuronide

Description

Propofol glucuronide 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. Its uses include the induction and maintenance of general anesthesia, sedation for mechanically ventilated adults, and procedural sedation. Propofol glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa). Propofol is also commonly used in veterinary medicine. Propofol is approved for use in more than 50 countries, and generic versions are available. Propofol glucuronide is a metabolite of propofol. Propofol is a short-acting, intravenously administered hypnotic agent.

Structure

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

HMDB0060933
     RDKit          3D
Propofol glucuronide
 51 52  0  0  0  0  0  0  0  0999 V2000
   -1.2330    3.1728   -1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2534    2.5236    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493    3.4863    0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9207    1.2034    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1566    1.2565   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8672    0.0743   -0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348   -1.0940   -0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808   -1.1369    0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5772   -2.4406    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747   -3.0735   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638   -3.4842    0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403    0.0279    0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553   -0.0599    1.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472   -0.0215    0.7093 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5177   -0.4005   -0.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5422    0.5252   -0.9394 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0810    0.4840   -2.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398    1.3121   -2.6545 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914   -0.4771   -3.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533    0.4557    0.1198 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6670    1.5845    0.9385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -0.8291    0.8719 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2658   -1.8309   -0.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1276   -0.6605    1.6283 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3121    0.1368    2.7448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0299    2.7186   -1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243    2.9255   -1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3160    4.2513   -1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3541    2.5634    0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700    4.3069    1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9189    3.9142    0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7509    2.9003    1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6201    2.1746   -0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8210    0.1097   -1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9606   -1.9879   -0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781   -2.4452    1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859   -2.3385   -1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213   -4.0208   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979   -3.2919    0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573   -3.5849   -0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190   -4.5043    0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5813   -3.2007    1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443    1.0994    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    1.5066   -0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240   -1.0013   -3.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458    0.4392   -0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0529    1.3291    1.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487   -1.0959    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1118   -2.2751   -0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209   -1.6720    1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140    0.4455    3.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12  4  1  0
 24 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 11 42  1  0
 14 43  1  6
 16 44  1  6
 19 45  1  0
 20 46  1  6
 21 47  1  0
 22 48  1  1
 23 49  1  0
 24 50  1  1
 25 51  1  0
M  END


  Mrv0541 07091309082D          

 25 26  0  0  0  0            999 V2000
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060    1.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
   -1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 13  1  0  0  0  0
 16 17  1  6  0  0  0
 18 14  1  0  0  0  0
 12 19  1  6  0  0  0
 13 20  1  1  0  0  0
 14 21  1  1  0  0  0
 22 17  2  0  0  0  0
 23 17  1  0  0  0  0
 24 15  1  0  0  0  0
 18 24  1  6  0  0  0
 25 16  1  0  0  0  0
 25 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060933

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=CC=CC(C(C)C)=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O7/c1-8(2)10-6-5-7-11(9(3)4)15(10)24-18-14(21)12(19)13(20)16(25-18)17(22)23/h5-9,12-14,16,18-21H,1-4H3,(H,22,23)/t12-,13-,14+,16-,18+/m0/s1

> <INCHI_KEY>
JZSJIASBMOIIKI-RUKPJNHUSA-N

> <FORMULA>
C18H26O7

> <MOLECULAR_WEIGHT>
354.3948

> <EXACT_MASS>
354.167853186

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
36.73441039447751

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
2.2119052403333335

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.216793420748623

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8001232193994854

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827018373112

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
88.4323

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-(2,6-diisopropylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060933
     RDKit          3D
Propofol glucuronide
 51 52  0  0  0  0  0  0  0  0999 V2000
   -1.2330    3.1728   -1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2534    2.5236    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493    3.4863    0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9207    1.2034    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1566    1.2565   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8672    0.0743   -0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348   -1.0940   -0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808   -1.1369    0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5772   -2.4406    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747   -3.0735   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638   -3.4842    0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403    0.0279    0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553   -0.0599    1.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472   -0.0215    0.7093 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5177   -0.4005   -0.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5422    0.5252   -0.9394 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0810    0.4840   -2.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398    1.3121   -2.6545 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914   -0.4771   -3.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533    0.4557    0.1198 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6670    1.5845    0.9385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -0.8291    0.8719 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2658   -1.8309   -0.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1276   -0.6605    1.6283 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3121    0.1368    2.7448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0299    2.7186   -1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243    2.9255   -1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3160    4.2513   -1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3541    2.5634    0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700    4.3069    1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9189    3.9142    0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7509    2.9003    1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6201    2.1746   -0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8210    0.1097   -1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9606   -1.9879   -0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781   -2.4452    1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859   -2.3385   -1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213   -4.0208   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979   -3.2919    0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573   -3.5849   -0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190   -4.5043    0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5813   -3.2007    1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443    1.0994    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    1.5066   -0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240   -1.0013   -3.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458    0.4392   -0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0529    1.3291    1.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487   -1.0959    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1118   -2.2751   -0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209   -1.6720    1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140    0.4455    3.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12  4  1  0
 24 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 11 42  1  0
 14 43  1  6
 16 44  1  6
 19 45  1  0
 20 46  1  6
 21 47  1  0
 22 48  1  1
 23 49  1  0
 24 50  1  1
 25 51  1  0
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.198   3.689   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    9                                                            
CONECT    5    6    7                                                       
CONECT    6    5   10                                                       
CONECT    7    5   11                                                       
CONECT    8    1    2   10                                                  
CONECT    9    3    4   11                                                  
CONECT   10    6    8   15                                                  
CONECT   11    7    9   15                                                  
CONECT   12   13   14   19                                                  
CONECT   13   12   16   20                                                  
CONECT   14   12   18   21                                                  
CONECT   15   10   11   24                                                  
CONECT   16   13   17   25                                                  
CONECT   17   16   22   23                                                  
CONECT   18   14   24   25                                                  
CONECT   19   12                                                            
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22   17                                                            
CONECT   23   17                                                            
CONECT   24   15   18                                                       
CONECT   25   16   18                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0060933
HETATM    1  C1  UNL     1      -1.233   3.173  -1.223  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.253   2.524   0.210  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.249   3.486   0.934  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.921   1.203   0.015  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.157   1.257  -0.620  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.867   0.074  -0.849  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.335  -1.094  -0.437  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.081  -1.137   0.206  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.577  -2.441   0.706  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.675  -3.074  -0.366  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.764  -3.484   0.700  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.340   0.028   0.451  1.00  0.00           C  
HETATM   13  O1  UNL     1      -0.155  -0.060   1.060  1.00  0.00           O  
HETATM   14  C13 UNL     1       1.147  -0.021   0.709  1.00  0.00           C  
HETATM   15  O2  UNL     1       1.518  -0.400  -0.621  1.00  0.00           O  
HETATM   16  C14 UNL     1       2.542   0.525  -0.939  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.081   0.484  -2.270  1.00  0.00           C  
HETATM   18  O3  UNL     1       3.940   1.312  -2.654  1.00  0.00           O  
HETATM   19  O4  UNL     1       2.691  -0.477  -3.234  1.00  0.00           O  
HETATM   20  C16 UNL     1       3.653   0.456   0.120  1.00  0.00           C  
HETATM   21  O5  UNL     1       3.667   1.585   0.939  1.00  0.00           O  
HETATM   22  C17 UNL     1       3.445  -0.829   0.872  1.00  0.00           C  
HETATM   23  O6  UNL     1       3.266  -1.831  -0.094  1.00  0.00           O  
HETATM   24  C18 UNL     1       2.128  -0.661   1.628  1.00  0.00           C  
HETATM   25  O7  UNL     1       2.312   0.137   2.745  1.00  0.00           O  
HETATM   26  H1  UNL     1      -2.030   2.719  -1.801  1.00  0.00           H  
HETATM   27  H2  UNL     1      -0.224   2.925  -1.683  1.00  0.00           H  
HETATM   28  H3  UNL     1      -1.316   4.251  -1.179  1.00  0.00           H  
HETATM   29  H4  UNL     1      -0.354   2.563   0.751  1.00  0.00           H  
HETATM   30  H5  UNL     1      -1.670   4.307   1.366  1.00  0.00           H  
HETATM   31  H6  UNL     1      -2.919   3.914   0.149  1.00  0.00           H  
HETATM   32  H7  UNL     1      -2.751   2.900   1.702  1.00  0.00           H  
HETATM   33  H8  UNL     1      -3.620   2.175  -0.950  1.00  0.00           H  
HETATM   34  H9  UNL     1      -4.821   0.110  -1.335  1.00  0.00           H  
HETATM   35  H10 UNL     1      -3.961  -1.988  -0.601  1.00  0.00           H  
HETATM   36  H11 UNL     1      -1.178  -2.445   1.703  1.00  0.00           H  
HETATM   37  H12 UNL     1      -0.586  -2.339  -1.153  1.00  0.00           H  
HETATM   38  H13 UNL     1      -1.021  -4.021  -0.768  1.00  0.00           H  
HETATM   39  H14 UNL     1       0.298  -3.292   0.175  1.00  0.00           H  
HETATM   40  H15 UNL     1      -2.957  -3.585  -0.403  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.319  -4.504   0.936  1.00  0.00           H  
HETATM   42  H17 UNL     1      -3.581  -3.201   1.323  1.00  0.00           H  
HETATM   43  H18 UNL     1       1.444   1.099   0.672  1.00  0.00           H  
HETATM   44  H19 UNL     1       2.065   1.507  -0.790  1.00  0.00           H  
HETATM   45  H20 UNL     1       3.424  -1.001  -3.737  1.00  0.00           H  
HETATM   46  H21 UNL     1       4.646   0.439  -0.426  1.00  0.00           H  
HETATM   47  H22 UNL     1       4.053   1.329   1.793  1.00  0.00           H  
HETATM   48  H23 UNL     1       4.249  -1.096   1.550  1.00  0.00           H  
HETATM   49  H24 UNL     1       4.112  -2.275  -0.329  1.00  0.00           H  
HETATM   50  H25 UNL     1       1.821  -1.672   1.964  1.00  0.00           H  
HETATM   51  H26 UNL     1       1.414   0.446   3.085  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4   29
CONECT    3   30   31   32
CONECT    4    5    5   12
CONECT    5    6   33
CONECT    6    7    7   34
CONECT    7    8   35
CONECT    8    9   12   12
CONECT    9   10   11   36
CONECT   10   37   38   39
CONECT   11   40   41   42
CONECT   12   13
CONECT   13   14
CONECT   14   15   24   43
CONECT   15   16
CONECT   16   17   20   44
CONECT   17   18   18   19
CONECT   19   45
CONECT   20   21   22   46
CONECT   21   47
CONECT   22   23   24   48
CONECT   23   49
CONECT   24   25   50
CONECT   25   51
END

HMDB0060933
     RDKit          3D
Propofol glucuronide
 51 52  0  0  0  0  0  0  0  0999 V2000
   -1.2330    3.1728   -1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2534    2.5236    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493    3.4863    0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9207    1.2034    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1566    1.2565   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8672    0.0743   -0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348   -1.0940   -0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808   -1.1369    0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5772   -2.4406    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747   -3.0735   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638   -3.4842    0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403    0.0279    0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553   -0.0599    1.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472   -0.0215    0.7093 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5177   -0.4005   -0.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5422    0.5252   -0.9394 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0810    0.4840   -2.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398    1.3121   -2.6545 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914   -0.4771   -3.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533    0.4557    0.1198 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6670    1.5845    0.9385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -0.8291    0.8719 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2658   -1.8309   -0.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1276   -0.6605    1.6283 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3121    0.1368    2.7448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0299    2.7186   -1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243    2.9255   -1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3160    4.2513   -1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3541    2.5634    0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700    4.3069    1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9189    3.9142    0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7509    2.9003    1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6201    2.1746   -0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8210    0.1097   -1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9606   -1.9879   -0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781   -2.4452    1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859   -2.3385   -1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213   -4.0208   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979   -3.2919    0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573   -3.5849   -0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190   -4.5043    0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5813   -3.2007    1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443    1.0994    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    1.5066   -0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240   -1.0013   -3.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458    0.4392   -0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0529    1.3291    1.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487   -1.0959    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1118   -2.2751   -0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209   -1.6720    1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140    0.4455    3.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12  4  1  0
 24 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 11 42  1  0
 14 43  1  6
 16 44  1  6
 19 45  1  0
 20 46  1  6
 21 47  1  0
 22 48  1  1
 23 49  1  0
 24 50  1  1
 25 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₂₆O₇

Average Molecular Weight

354.3948

Monoisotopic Molecular Weight

354.167853186

IUPAC Name

(2S,3S,4S,5R,6S)-6-[2,6-bis(propan-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-6-(2,6-diisopropylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)C1=CC=CC(C(C)C)=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C18H26O7/c1-8(2)10-6-5-7-11(9(3)4)15(10)24-18-14(21)12(19)13(20)16(25-18)17(22)23/h5-9,12-14,16,18-21H,1-4H3,(H,22,23)/t12-,13-,14+,16-,18+/m0/s1

InChI Key

JZSJIASBMOIIKI-RUKPJNHUSA-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
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Cumene
Phenylpropane
Phenoxy compound
Phenol ether
Beta-hydroxy acid
Hydroxy acid
Oxane
Pyran
Benzenoid
Monocyclic benzene moiety
Monosaccharide
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

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	2.31 g/L	ALOGPS
logP	1.66	ALOGPS
logP	2.21	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.8	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	88.43 m³·mol⁻¹	ChemAxon
Polarizability	36.73 Å³	ChemAxon
Number of Rings	2	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
DarkChem	[M+H]+	184.01	31661259
DarkChem	[M-H]-	180.479	31661259
DeepCCS	[M+H]+	182.599	30932474
DeepCCS	[M-H]-	180.204	30932474
DeepCCS	[M-2H]-	213.087	30932474
DeepCCS	[M+Na]+	189.269	30932474
AllCCS	[M+H]+	185.0	32859911
AllCCS	[M+H-H2O]+	182.2	32859911
AllCCS	[M+NH4]+	187.6	32859911
AllCCS	[M+Na]+	188.4	32859911
AllCCS	[M-H]-	184.0	32859911
AllCCS	[M+Na-2H]-	184.4	32859911
AllCCS	[M+HCOO]-	185.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Propofol glucuronide	CC(C)C1=CC=CC(C(C)C)=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	3675.3	Standard polar	33892256
Propofol glucuronide	CC(C)C1=CC=CC(C(C)C)=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	2646.4	Standard non polar	33892256
Propofol glucuronide	CC(C)C1=CC=CC(C(C)C)=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	2658.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Propofol glucuronide,1TMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2492.5	Semi standard non polar	33892256
Propofol glucuronide,1TMS,isomer #2	CC(C)C1=CC=CC(C(C)C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2494.3	Semi standard non polar	33892256
Propofol glucuronide,1TMS,isomer #3	CC(C)C1=CC=CC(C(C)C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2489.4	Semi standard non polar	33892256
Propofol glucuronide,1TMS,isomer #4	CC(C)C1=CC=CC(C(C)C)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	2466.7	Semi standard non polar	33892256
Propofol glucuronide,2TMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2516.6	Semi standard non polar	33892256
Propofol glucuronide,2TMS,isomer #2	CC(C)C1=CC=CC(C(C)C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2522.8	Semi standard non polar	33892256
Propofol glucuronide,2TMS,isomer #3	CC(C)C1=CC=CC(C(C)C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2536.9	Semi standard non polar	33892256
Propofol glucuronide,2TMS,isomer #4	CC(C)C1=CC=CC(C(C)C)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2502.5	Semi standard non polar	33892256
Propofol glucuronide,2TMS,isomer #5	CC(C)C1=CC=CC(C(C)C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2525.6	Semi standard non polar	33892256
Propofol glucuronide,2TMS,isomer #6	CC(C)C1=CC=CC(C(C)C)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2508.9	Semi standard non polar	33892256
Propofol glucuronide,3TMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2560.9	Semi standard non polar	33892256
Propofol glucuronide,3TMS,isomer #2	CC(C)C1=CC=CC(C(C)C)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2583.9	Semi standard non polar	33892256
Propofol glucuronide,3TMS,isomer #3	CC(C)C1=CC=CC(C(C)C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2562.4	Semi standard non polar	33892256
Propofol glucuronide,3TMS,isomer #4	CC(C)C1=CC=CC(C(C)C)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2544.1	Semi standard non polar	33892256
Propofol glucuronide,4TMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2613.1	Semi standard non polar	33892256
Propofol glucuronide,1TBDMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	2760.3	Semi standard non polar	33892256
Propofol glucuronide,1TBDMS,isomer #2	CC(C)C1=CC=CC(C(C)C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2773.3	Semi standard non polar	33892256
Propofol glucuronide,1TBDMS,isomer #3	CC(C)C1=CC=CC(C(C)C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2769.7	Semi standard non polar	33892256
Propofol glucuronide,1TBDMS,isomer #4	CC(C)C1=CC=CC(C(C)C)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	2741.0	Semi standard non polar	33892256
Propofol glucuronide,2TBDMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3014.2	Semi standard non polar	33892256
Propofol glucuronide,2TBDMS,isomer #2	CC(C)C1=CC=CC(C(C)C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3016.9	Semi standard non polar	33892256
Propofol glucuronide,2TBDMS,isomer #3	CC(C)C1=CC=CC(C(C)C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3035.7	Semi standard non polar	33892256
Propofol glucuronide,2TBDMS,isomer #4	CC(C)C1=CC=CC(C(C)C)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3018.6	Semi standard non polar	33892256
Propofol glucuronide,2TBDMS,isomer #5	CC(C)C1=CC=CC(C(C)C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3021.9	Semi standard non polar	33892256
Propofol glucuronide,2TBDMS,isomer #6	CC(C)C1=CC=CC(C(C)C)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3018.5	Semi standard non polar	33892256
Propofol glucuronide,3TBDMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3223.0	Semi standard non polar	33892256
Propofol glucuronide,3TBDMS,isomer #2	CC(C)C1=CC=CC(C(C)C)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3260.5	Semi standard non polar	33892256
Propofol glucuronide,3TBDMS,isomer #3	CC(C)C1=CC=CC(C(C)C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3220.3	Semi standard non polar	33892256
Propofol glucuronide,3TBDMS,isomer #4	CC(C)C1=CC=CC(C(C)C)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3219.1	Semi standard non polar	33892256
Propofol glucuronide,4TBDMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3442.5	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 - Propofol glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0550-9375000000-e63355ad96270573f30e	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propofol glucuronide GC-MS (4 TMS) - 70eV, Positive	splash10-004i-3101149000-c43a16d82f9d523ae297	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propofol glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propofol glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propofol glucuronide GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propofol glucuronide GC-MS (TBDMS_3_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propofol glucuronide GC-MS (TBDMS_3_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propofol glucuronide GC-MS (TBDMS_4_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propofol glucuronide GC-MS ("Propofol glucuronide,2TBDMS,#5" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Propofol glucuronide 10V, Positive-QTOF	splash10-004r-0907000000-8c43873f08a07635e088	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propofol glucuronide 20V, Positive-QTOF	splash10-004i-0900000000-1655f605acf0faf1d19b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propofol glucuronide 40V, Positive-QTOF	splash10-03fr-2900000000-27e6733e5349b829ee21	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propofol glucuronide 10V, Negative-QTOF	splash10-0zi0-1609000000-79d9096b85485cd7555c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propofol glucuronide 20V, Negative-QTOF	splash10-004i-1902000000-f461c16aedd38841818f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propofol glucuronide 40V, Negative-QTOF	splash10-004i-1900000000-0b4edacb65b950edfabe	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propofol glucuronide 10V, Positive-QTOF	splash10-000i-0904000000-6d8c3137ec893c42bc97	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propofol glucuronide 20V, Positive-QTOF	splash10-0zg0-0529000000-dd0f8d778b11b3405fb2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propofol glucuronide 40V, Positive-QTOF	splash10-014r-2900000000-a15f42b828327df4be5e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propofol glucuronide 10V, Negative-QTOF	splash10-0udi-0009000000-d4ead692ba18b6c6cb65	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propofol glucuronide 20V, Negative-QTOF	splash10-0fb9-3925000000-b9f02a9c1b7530ec53a3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propofol glucuronide 40V, Negative-QTOF	splash10-0a4i-3900000000-dc495d3c84c413eaec54	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

71751823

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 Propofol glucuronide (HMDB0060933)

MOL for HMDB0060933 (Propofol glucuronide)

3D MOL for HMDB0060933 (Propofol glucuronide)

3D SDF for HMDB0060933 (Propofol glucuronide)

3D-SDF for HMDB0060933 (Propofol glucuronide)

PDB for HMDB0060933 (Propofol glucuronide)

3D PDB for HMDB0060933 (Propofol glucuronide)

SMILES for HMDB0060933 (Propofol glucuronide)

INCHI for HMDB0060933 (Propofol glucuronide)

Structure for HMDB0060933 (Propofol glucuronide)

3D Structure for HMDB0060933 (Propofol glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra