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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-11-30 15:50:51 UTC

Update Date

2021-09-14 14:58:16 UTC

HMDB ID

HMDB0013200

Secondary Accession Numbers

HMDB13200

Metabolite Identification

Common Name

5-Hydroxytryptophol glucuronide

Description

5-Hydroxytryptophol glucuronide (GTOL) is the major excretion form of 5-hydroxytryptophol (5-HTOL), a minor serotonin metabolite under normal conditions. Because the concentration of 5-HTOL is markedly increased following consumption of alcohol, measurement of 5-HTOL is used as a sensitive biomarker for detection of recent alcohol intake. PMID: 15664340 . 5-Hydroxytryptophol glucuronide provided higher diagnostic specificity and sensitivity than 5-hydroxytryptophol. PMID: 17112495 .

Structure

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

HMDB0013200
     RDKit          3D
5-Hydroxytryptophol glucuronide
 45 47  0  0  0  0  0  0  0  0999 V2000
    5.7319   -2.5323    0.9608 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5114   -1.2227    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0157   -0.9610    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8192    0.4619    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7475    1.4525   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124    2.5836   -0.5286 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7741    2.3628   -0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995    3.1677   -0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4170    2.6304   -0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2033    1.3085   -0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567    0.8192   -0.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5533   -0.4332   -0.2332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3659   -0.4127    0.9162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6806   -0.1421    0.6135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4169    0.3518    1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7703    1.5136    2.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3484   -1.3555    0.0026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3623   -0.9705   -0.8595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2361   -2.1106   -0.7390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4982   -2.8757    0.1372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2952   -1.0816   -1.3818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9700   -0.1855   -2.1744 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005    0.5403   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924    1.0378   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6824   -2.6573    1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533   -0.9921   -0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8511   -0.5530    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510   -1.6319   -0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5138   -1.1874    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8146    1.3277   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5441    3.5173   -0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    4.2050   -1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948    3.3089   -1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177   -1.1151    0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7336    0.6718   -0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4049   -0.3911    2.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4493    0.6358    1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1056    2.3201    1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7874   -2.0219    0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6644   -1.6910   -1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6943   -2.7465   -1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574   -3.0035   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658   -1.6146   -2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655    0.1554   -2.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934   -0.4833    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
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 21 22  1  0
 10 23  1  0
 23 24  2  0
 24  4  1  0
 24  7  1  0
 21 12  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
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  5 30  1  0
  6 31  1  0
  8 32  1  0
  9 33  1  0
 12 34  1  1
 14 35  1  6
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 17 39  1  1
 18 40  1  0
 19 41  1  6
 20 42  1  0
 21 43  1  6
 22 44  1  0
 23 45  1  0
M  END


  Mrv1652303102016502D          

 24 26  0  0  1  0            999 V2000
    8.8497  -11.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2623  -10.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9199  -11.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7484  -12.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0873  -11.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3930  -10.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3067  -11.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2623  -11.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4998  -11.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0873  -10.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6393   -9.9200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3615  -12.9872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8497  -12.6766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0247  -12.6766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6122  -13.3911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6122  -11.9621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7872  -13.3911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7872  -11.9621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3747  -12.6766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0247  -14.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3747  -14.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497  -12.6766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3747  -11.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497  -11.2476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 14 13  1  6  0  0  0
 17 15  1  0  0  0  0
 15 20  1  6  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 17 21  1  1  0  0  0
 19 18  1  0  0  0  0
 18 23  1  1  0  0  0
 19 22  1  6  0  0  0
 24 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013200

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCC1=CNC2=C1C=C(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO7/c18-4-3-8-6-17-11-2-1-9(5-10(8)11)23-16-15(22)14(21)13(20)12(7-19)24-16/h1-2,5-6,12-22H,3-4,7H2/t12-,13-,14+,15-,16+/m1/s1

> <INCHI_KEY>
MYNVMBICAGQOMG-LJIZCISZSA-N

> <FORMULA>
C16H21NO7

> <MOLECULAR_WEIGHT>
339.3404

> <EXACT_MASS>
339.131802031

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
34.06385840878856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
-0.9783141683333337

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.19517607104024

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200038358303017

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4305488307638896

> <JCHEM_POLAR_SURFACE_AREA>
135.4

> <JCHEM_REFRACTIVITY>
82.8407

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013200
     RDKit          3D
5-Hydroxytryptophol glucuronide
 45 47  0  0  0  0  0  0  0  0999 V2000
    5.7319   -2.5323    0.9608 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5114   -1.2227    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0157   -0.9610    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8192    0.4619    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7475    1.4525   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124    2.5836   -0.5286 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7741    2.3628   -0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995    3.1677   -0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4170    2.6304   -0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2033    1.3085   -0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567    0.8192   -0.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5533   -0.4332   -0.2332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3659   -0.4127    0.9162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6806   -0.1421    0.6135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4169    0.3518    1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7703    1.5136    2.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3484   -1.3555    0.0026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3623   -0.9705   -0.8595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2361   -2.1106   -0.7390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4982   -2.8757    0.1372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2952   -1.0816   -1.3818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9700   -0.1855   -2.1744 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005    0.5403   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924    1.0378   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6824   -2.6573    1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533   -0.9921   -0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8511   -0.5530    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510   -1.6319   -0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5138   -1.1874    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8146    1.3277   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5441    3.5173   -0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    4.2050   -1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948    3.3089   -1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177   -1.1151    0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7336    0.6718   -0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4049   -0.3911    2.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4493    0.6358    1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1056    2.3201    1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7874   -2.0219    0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6644   -1.6910   -1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6943   -2.7465   -1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574   -3.0035   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658   -1.6146   -2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655    0.1554   -2.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934   -0.4833    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10 23  1  0
 23 24  2  0
 24  4  1  0
 24  7  1  0
 21 12  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
  9 33  1  0
 12 34  1  1
 14 35  1  6
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  1
 18 40  1  0
 19 41  1  6
 20 42  1  0
 21 43  1  6
 22 44  1  0
 23 45  1  0
M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      16.519 -20.996   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.290 -19.662   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.250 -21.706   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.930 -23.212   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.830 -22.329   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.267 -19.144   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.106 -20.675   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.290 -22.329   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.600 -20.996   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.830 -19.662   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      19.860 -18.517   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      23.075 -24.243   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      16.519 -23.663   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.979 -23.663   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.209 -24.997   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      14.209 -22.329   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.669 -24.997   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.669 -22.329   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.899 -23.663   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      14.979 -26.330   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      11.899 -26.330   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      10.359 -23.663   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.899 -20.996   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.359 -20.996   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1   10                                                       
CONECT    3    4    7                                                       
CONECT    4    3   12                                                       
CONECT    5    8    9                                                       
CONECT    6    7   11                                                       
CONECT    7    3    6    9                                                  
CONECT    8    1    5   13                                                  
CONECT    9    5    7   10                                                  
CONECT   10    2    9   11                                                  
CONECT   11    6   10                                                       
CONECT   12    4                                                            
CONECT   13    8   14                                                       
CONECT   14   15   16   13                                                  
CONECT   15   14   17   20                                                  
CONECT   16   14   18                                                       
CONECT   17   15   19   21                                                  
CONECT   18   16   19   23                                                  
CONECT   19   17   18   22                                                  
CONECT   20   15                                                            
CONECT   21   17                                                            
CONECT   22   19                                                            
CONECT   23   18   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0013200
HETATM    1  O1  UNL     1       5.732  -2.532   0.961  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.511  -1.223   0.597  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.016  -0.961   0.396  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.819   0.462   0.004  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.747   1.453  -0.175  1.00  0.00           C  
HETATM    6  N1  UNL     1       4.112   2.584  -0.529  1.00  0.00           N  
HETATM    7  C5  UNL     1       2.774   2.363  -0.588  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.700   3.168  -0.895  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.417   2.630  -0.866  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.203   1.308  -0.537  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.057   0.819  -0.519  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.553  -0.433  -0.233  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.366  -0.413   0.916  1.00  0.00           O  
HETATM   14  C10 UNL     1      -3.681  -0.142   0.614  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.417   0.352   1.838  1.00  0.00           C  
HETATM   16  O4  UNL     1      -3.770   1.514   2.259  1.00  0.00           O  
HETATM   17  C12 UNL     1      -4.348  -1.355   0.003  1.00  0.00           C  
HETATM   18  O5  UNL     1      -5.362  -0.971  -0.860  1.00  0.00           O  
HETATM   19  C13 UNL     1      -3.236  -2.111  -0.739  1.00  0.00           C  
HETATM   20  O6  UNL     1      -2.498  -2.876   0.137  1.00  0.00           O  
HETATM   21  C14 UNL     1      -2.295  -1.082  -1.382  1.00  0.00           C  
HETATM   22  O7  UNL     1      -2.970  -0.186  -2.174  1.00  0.00           O  
HETATM   23  C15 UNL     1       1.301   0.540  -0.238  1.00  0.00           C  
HETATM   24  C16 UNL     1       2.592   1.038  -0.255  1.00  0.00           C  
HETATM   25  H1  UNL     1       6.682  -2.657   1.149  1.00  0.00           H  
HETATM   26  H2  UNL     1       6.053  -0.992  -0.351  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.851  -0.553   1.402  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.651  -1.632  -0.400  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.514  -1.187   1.362  1.00  0.00           H  
HETATM   30  H6  UNL     1       5.815   1.328  -0.048  1.00  0.00           H  
HETATM   31  H7  UNL     1       4.544   3.517  -0.736  1.00  0.00           H  
HETATM   32  H8  UNL     1       1.866   4.205  -1.154  1.00  0.00           H  
HETATM   33  H9  UNL     1      -0.395   3.309  -1.117  1.00  0.00           H  
HETATM   34  H10 UNL     1      -0.718  -1.115   0.020  1.00  0.00           H  
HETATM   35  H11 UNL     1      -3.734   0.672  -0.139  1.00  0.00           H  
HETATM   36  H12 UNL     1      -4.405  -0.391   2.660  1.00  0.00           H  
HETATM   37  H13 UNL     1      -5.449   0.636   1.551  1.00  0.00           H  
HETATM   38  H14 UNL     1      -4.106   2.320   1.758  1.00  0.00           H  
HETATM   39  H15 UNL     1      -4.787  -2.022   0.786  1.00  0.00           H  
HETATM   40  H16 UNL     1      -5.664  -1.691  -1.438  1.00  0.00           H  
HETATM   41  H17 UNL     1      -3.694  -2.747  -1.517  1.00  0.00           H  
HETATM   42  H18 UNL     1      -1.557  -3.004  -0.164  1.00  0.00           H  
HETATM   43  H19 UNL     1      -1.566  -1.615  -2.007  1.00  0.00           H  
HETATM   44  H20 UNL     1      -2.466   0.155  -2.933  1.00  0.00           H  
HETATM   45  H21 UNL     1       1.193  -0.483   0.022  1.00  0.00           H  
CONECT    1    2   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5    5   24
CONECT    5    6   30
CONECT    6    7   31
CONECT    7    8    8   24
CONECT    8    9   32
CONECT    9   10   10   33
CONECT   10   11   23
CONECT   11   12
CONECT   12   13   21   34
CONECT   13   14
CONECT   14   15   17   35
CONECT   15   16   36   37
CONECT   16   38
CONECT   17   18   19   39
CONECT   18   40
CONECT   19   20   21   41
CONECT   20   42
CONECT   21   22   43
CONECT   22   44
CONECT   23   24   24   45
END

HMDB0013200
     RDKit          3D
5-Hydroxytryptophol glucuronide
 45 47  0  0  0  0  0  0  0  0999 V2000
    5.7319   -2.5323    0.9608 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5114   -1.2227    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0157   -0.9610    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8192    0.4619    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7475    1.4525   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124    2.5836   -0.5286 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7741    2.3628   -0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995    3.1677   -0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4170    2.6304   -0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2033    1.3085   -0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567    0.8192   -0.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5533   -0.4332   -0.2332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3659   -0.4127    0.9162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6806   -0.1421    0.6135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4169    0.3518    1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7703    1.5136    2.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3484   -1.3555    0.0026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3623   -0.9705   -0.8595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2361   -2.1106   -0.7390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4982   -2.8757    0.1372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2952   -1.0816   -1.3818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9700   -0.1855   -2.1744 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005    0.5403   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924    1.0378   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6824   -2.6573    1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533   -0.9921   -0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8511   -0.5530    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510   -1.6319   -0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5138   -1.1874    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8146    1.3277   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5441    3.5173   -0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    4.2050   -1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948    3.3089   -1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177   -1.1151    0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7336    0.6718   -0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4049   -0.3911    2.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4493    0.6358    1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1056    2.3201    1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7874   -2.0219    0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6644   -1.6910   -1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6943   -2.7465   -1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574   -3.0035   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658   -1.6146   -2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655    0.1554   -2.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934   -0.4833    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10 23  1  0
 23 24  2  0
 24  4  1  0
 24  7  1  0
 21 12  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
  9 33  1  0
 12 34  1  1
 14 35  1  6
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  1
 18 40  1  0
 19 41  1  6
 20 42  1  0
 21 43  1  6
 22 44  1  0
 23 45  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5 Hydroxytryptophol glucuronide	HMDB
5-Hydroxytryptophol glucuronide	MeSH

Chemical Formula

C₁₆H₂₁NO₇

Average Molecular Weight

339.3404

Monoisotopic Molecular Weight

339.131802031

IUPAC Name

(2R,3R,4S,5S,6R)-2-{[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2R,3R,4S,5S,6R)-2-{[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

OCCC1=CNC2=C1C=C(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C2

InChI Identifier

InChI=1S/C16H21NO7/c18-4-3-8-6-17-11-2-1-9(5-10(8)11)23-16-15(22)14(21)13(20)12(7-19)24-16/h1-2,5-6,12-22H,3-4,7H2/t12-,13-,14+,15-,16+/m1/s1

InChI Key

MYNVMBICAGQOMG-LJIZCISZSA-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
Hexose monosaccharide
O-glycosyl compound
3-alkylindole
Indole
Indole or derivatives
Monosaccharide
Oxane
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrole
Secondary alcohol
Polyol
Azacycle
Oxacycle
Acetal
Organoheterocyclic compound
Alcohol
Primary alcohol
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Blood (HMDB: HMDB0013200)
Urine (HMDB: HMDB0013200)

Organ

Liver (HMDB: HMDB0013200)
Kidney (HMDB: HMDB0013200)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0013200)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0013200)

Source

Endogenous

Endogenous (HMDB: HMDB0013200)

Process

Not Available

Role

Biological role

Waste product (HMDB: HMDB0013200)

Physical Properties

State

Solid

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	4.05 g/L	ALOGPS
logP	-0.52	ALOGPS
logP	-0.98	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	135.4 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	82.84 m³·mol⁻¹	ChemAxon
Polarizability	34.06 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	176.822	31661259
DarkChem	[M-H]-	177.919	31661259
DeepCCS	[M+H]+	175.468	30932474
DeepCCS	[M-H]-	173.072	30932474
DeepCCS	[M-2H]-	206.029	30932474
DeepCCS	[M+Na]+	181.38	30932474
AllCCS	[M+H]+	180.0	32859911
AllCCS	[M+H-H2O]+	177.0	32859911
AllCCS	[M+NH4]+	182.7	32859911
AllCCS	[M+Na]+	183.5	32859911
AllCCS	[M-H]-	177.4	32859911
AllCCS	[M+Na-2H]-	177.4	32859911
AllCCS	[M+HCOO]-	177.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxytryptophol glucuronide	OCCC1=CNC2=C1C=C(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C2	4377.5	Standard polar	33892256
5-Hydroxytryptophol glucuronide	OCCC1=CNC2=C1C=C(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C2	3282.3	Standard non polar	33892256
5-Hydroxytryptophol glucuronide	OCCC1=CNC2=C1C=C(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C2	3463.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxytryptophol glucuronide,1TMS,isomer #1	C[Si](C)(C)OCCC1=C[NH]C2=CC=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C12	3160.0	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,1TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@H](OC2=CC=C3[NH]C=C(CCO)C3=C2)[C@H](O)[C@@H](O)[C@@H]1O	3118.6	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,1TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@H](OC2=CC=C3[NH]C=C(CCO)C3=C2)[C@H](O)[C@H]1O	3116.0	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,1TMS,isomer #4	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OC2=CC=C3[NH]C=C(CCO)C3=C2)[C@@H]1O	3122.6	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,1TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OC1=CC=C2[NH]C=C(CCO)C2=C1	3126.4	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,1TMS,isomer #6	C[Si](C)(C)N1C=C(CCO)C2=CC(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C21	3178.7	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,2TMS,isomer #1	C[Si](C)(C)OCCC1=C[NH]C2=CC=C(O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C=C12	3085.8	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,2TMS,isomer #10	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](OC2=CC=C3[NH]C=C(CCO)C3=C2)O[C@@H]1CO	3083.8	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,2TMS,isomer #11	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@H](OC2=CC=C3[NH]C=C(CCO)C3=C2)[C@H](O)[C@H]1O[Si](C)(C)C	3091.5	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,2TMS,isomer #12	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@H](OC2=CC=C3C(=C2)C(CCO)=CN3[Si](C)(C)C)[C@H](O)[C@H]1O	3114.0	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,2TMS,isomer #13	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OC2=CC=C3[NH]C=C(CCO)C3=C2)[C@@H]1O[Si](C)(C)C	3098.4	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,2TMS,isomer #14	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OC2=CC=C3C(=C2)C(CCO)=CN3[Si](C)(C)C)[C@@H]1O	3118.0	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,2TMS,isomer #15	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OC1=CC=C2C(=C1)C(CCO)=CN2[Si](C)(C)C	3128.5	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,2TMS,isomer #2	C[Si](C)(C)OCCC1=C[NH]C2=CC=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C=C12	3096.4	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,2TMS,isomer #3	C[Si](C)(C)OCCC1=C[NH]C2=CC=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C=C12	3105.6	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,2TMS,isomer #4	C[Si](C)(C)OCCC1=C[NH]C2=CC=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C=C12	3099.8	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,2TMS,isomer #5	C[Si](C)(C)OCCC1=CN([Si](C)(C)C)C2=CC=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C12	3140.5	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,2TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@H](OC2=CC=C3[NH]C=C(CCO)C3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3062.8	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,2TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@H](OC2=CC=C3[NH]C=C(CCO)C3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3073.6	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,2TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@H](OC2=CC=C3[NH]C=C(CCO)C3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3073.9	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,2TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@H](OC2=CC=C3C(=C2)C(CCO)=CN3[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3114.8	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,3TMS,isomer #1	C[Si](C)(C)OCCC1=C[NH]C2=CC=C(O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C=C12	3082.6	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,3TMS,isomer #10	C[Si](C)(C)OCCC1=CN([Si](C)(C)C)C2=CC=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C=C12	3099.1	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,3TMS,isomer #11	C[Si](C)(C)OC[C@H]1O[C@H](OC2=CC=C3[NH]C=C(CCO)C3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3088.5	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,3TMS,isomer #12	C[Si](C)(C)OC[C@H]1O[C@H](OC2=CC=C3[NH]C=C(CCO)C3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3090.5	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,3TMS,isomer #13	C[Si](C)(C)OC[C@H]1O[C@H](OC2=CC=C3C(=C2)C(CCO)=CN3[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3087.2	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,3TMS,isomer #14	C[Si](C)(C)OC[C@H]1O[C@H](OC2=CC=C3[NH]C=C(CCO)C3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3092.8	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,3TMS,isomer #15	C[Si](C)(C)OC[C@H]1O[C@H](OC2=CC=C3C(=C2)C(CCO)=CN3[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3097.4	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,3TMS,isomer #16	C[Si](C)(C)OC[C@H]1O[C@H](OC2=CC=C3C(=C2)C(CCO)=CN3[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3103.6	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,3TMS,isomer #17	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[C@H](OC2=CC=C3[NH]C=C(CCO)C3=C2)[C@@H]1O[Si](C)(C)C	3125.3	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,3TMS,isomer #18	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](OC2=CC=C3C(=C2)C(CCO)=CN3[Si](C)(C)C)O[C@@H]1CO	3101.4	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,3TMS,isomer #19	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@H](OC2=CC=C3C(=C2)C(CCO)=CN3[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3108.9	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,3TMS,isomer #2	C[Si](C)(C)OCCC1=C[NH]C2=CC=C(O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C=C12	3082.4	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,3TMS,isomer #20	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OC2=CC=C3C(=C2)C(CCO)=CN3[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3119.4	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,3TMS,isomer #3	C[Si](C)(C)OCCC1=C[NH]C2=CC=C(O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C=C12	3072.4	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,3TMS,isomer #4	C[Si](C)(C)OCCC1=CN([Si](C)(C)C)C2=CC=C(O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C=C12	3067.3	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,3TMS,isomer #5	C[Si](C)(C)OCCC1=C[NH]C2=CC=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C=C12	3106.5	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,3TMS,isomer #6	C[Si](C)(C)OCCC1=C[NH]C2=CC=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C=C12	3094.7	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,3TMS,isomer #7	C[Si](C)(C)OCCC1=CN([Si](C)(C)C)C2=CC=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C=C12	3092.0	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,3TMS,isomer #8	C[Si](C)(C)OCCC1=C[NH]C2=CC=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C12	3114.9	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,3TMS,isomer #9	C[Si](C)(C)OCCC1=CN([Si](C)(C)C)C2=CC=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C=C12	3093.9	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,4TMS,isomer #1	C[Si](C)(C)OCCC1=C[NH]C2=CC=C(O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C=C12	3121.4	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,4TMS,isomer #10	C[Si](C)(C)OCCC1=CN([Si](C)(C)C)C2=CC=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C12	3111.9	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,4TMS,isomer #11	C[Si](C)(C)OC[C@H]1O[C@H](OC2=CC=C3[NH]C=C(CCO)C3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3142.8	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,4TMS,isomer #12	C[Si](C)(C)OC[C@H]1O[C@H](OC2=CC=C3C(=C2)C(CCO)=CN3[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3118.1	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,4TMS,isomer #13	C[Si](C)(C)OC[C@H]1O[C@H](OC2=CC=C3C(=C2)C(CCO)=CN3[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3126.0	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,4TMS,isomer #14	C[Si](C)(C)OC[C@H]1O[C@H](OC2=CC=C3C(=C2)C(CCO)=CN3[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3121.3	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,4TMS,isomer #15	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[C@H](OC2=CC=C3C(=C2)C(CCO)=CN3[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3150.6	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,4TMS,isomer #2	C[Si](C)(C)OCCC1=C[NH]C2=CC=C(O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C=C12	3114.8	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,4TMS,isomer #3	C[Si](C)(C)OCCC1=CN([Si](C)(C)C)C2=CC=C(O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C=C12	3097.3	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,4TMS,isomer #4	C[Si](C)(C)OCCC1=C[NH]C2=CC=C(O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C12	3115.9	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,4TMS,isomer #5	C[Si](C)(C)OCCC1=CN([Si](C)(C)C)C2=CC=C(O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C=C12	3092.5	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,4TMS,isomer #6	C[Si](C)(C)OCCC1=CN([Si](C)(C)C)C2=CC=C(O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C=C12	3089.4	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,4TMS,isomer #7	C[Si](C)(C)OCCC1=C[NH]C2=CC=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C12	3147.5	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,4TMS,isomer #8	C[Si](C)(C)OCCC1=CN([Si](C)(C)C)C2=CC=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C=C12	3100.7	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,4TMS,isomer #9	C[Si](C)(C)OCCC1=CN([Si](C)(C)C)C2=CC=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C=C12	3097.4	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,5TMS,isomer #1	C[Si](C)(C)OCCC1=C[NH]C2=CC=C(O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C12	3182.9	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,5TMS,isomer #2	C[Si](C)(C)OCCC1=CN([Si](C)(C)C)C2=CC=C(O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C=C12	3126.0	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,5TMS,isomer #3	C[Si](C)(C)OCCC1=CN([Si](C)(C)C)C2=CC=C(O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C=C12	3127.7	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,5TMS,isomer #4	C[Si](C)(C)OCCC1=CN([Si](C)(C)C)C2=CC=C(O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C12	3117.8	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,5TMS,isomer #5	C[Si](C)(C)OCCC1=CN([Si](C)(C)C)C2=CC=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C12	3144.7	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,5TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@H](OC2=CC=C3C(=C2)C(CCO)=CN3[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	3172.3	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,6TMS,isomer #1	C[Si](C)(C)OCCC1=CN([Si](C)(C)C)C2=CC=C(O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C12	3181.9	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,6TMS,isomer #1	C[Si](C)(C)OCCC1=CN([Si](C)(C)C)C2=CC=C(O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C12	3103.6	Standard non polar	33892256
5-Hydroxytryptophol glucuronide,6TMS,isomer #1	C[Si](C)(C)OCCC1=CN([Si](C)(C)C)C2=CC=C(O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C12	3289.8	Standard polar	33892256
5-Hydroxytryptophol glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCC1=C[NH]C2=CC=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C12	3437.4	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H](OC2=CC=C3[NH]C=C(CCO)C3=C2)[C@H](O)[C@@H](O)[C@@H]1O	3384.8	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@H](OC2=CC=C3[NH]C=C(CCO)C3=C2)[C@H](O)[C@H]1O	3381.7	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OC2=CC=C3[NH]C=C(CCO)C3=C2)[C@@H]1O	3390.6	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OC1=CC=C2[NH]C=C(CCO)C2=C1	3392.8	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1C=C(CCO)C2=CC(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C21	3462.3	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCC1=C[NH]C2=CC=C(O[C@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C=C12	3647.1	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC2=CC=C3[NH]C=C(CCO)C3=C2)O[C@@H]1CO	3603.6	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@H](OC2=CC=C3[NH]C=C(CCO)C3=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3617.1	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@H](OC2=CC=C3C(=C2)C(CCO)=CN3[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3618.6	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OC2=CC=C3[NH]C=C(CCO)C3=C2)[C@@H]1O[Si](C)(C)C(C)(C)C	3625.6	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OC2=CC=C3C(=C2)C(CCO)=CN3[Si](C)(C)C(C)(C)C)[C@@H]1O	3613.7	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OC1=CC=C2C(=C1)C(CCO)=CN2[Si](C)(C)C(C)(C)C	3622.7	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCC1=C[NH]C2=CC=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C=C12	3651.9	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCC1=C[NH]C2=CC=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=C12	3654.8	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCCC1=C[NH]C2=CC=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=C12	3651.2	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C12	3653.8	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H](OC2=CC=C3[NH]C=C(CCO)C3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3605.3	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H](OC2=CC=C3[NH]C=C(CCO)C3=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3610.3	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H](OC2=CC=C3[NH]C=C(CCO)C3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3619.8	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H](OC2=CC=C3C(=C2)C(CCO)=CN3[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3612.0	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCC1=C[NH]C2=CC=C(O[C@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C=C12	3857.8	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=C12	3840.8	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H](OC2=CC=C3[NH]C=C(CCO)C3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3819.1	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H](OC2=CC=C3[NH]C=C(CCO)C3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3832.3	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H](OC2=CC=C3C(=C2)C(CCO)=CN3[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3801.2	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H](OC2=CC=C3[NH]C=C(CCO)C3=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3827.9	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H](OC2=CC=C3C(=C2)C(CCO)=CN3[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3804.6	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H](OC2=CC=C3C(=C2)C(CCO)=CN3[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3811.3	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H](OC2=CC=C3[NH]C=C(CCO)C3=C2)[C@@H]1O[Si](C)(C)C(C)(C)C	3840.7	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC2=CC=C3C(=C2)C(CCO)=CN3[Si](C)(C)C(C)(C)C)O[C@@H]1CO	3804.4	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@H](OC2=CC=C3C(=C2)C(CCO)=CN3[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3808.7	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCC1=C[NH]C2=CC=C(O[C@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=C12	3854.9	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OC2=CC=C3C(=C2)C(CCO)=CN3[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3819.7	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCC1=C[NH]C2=CC=C(O[C@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=C12	3850.5	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(O[C@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C=C12	3817.2	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCCC1=C[NH]C2=CC=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=C12	3860.5	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCCC1=C[NH]C2=CC=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=C12	3855.7	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C=C12	3843.8	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCCC1=C[NH]C2=CC=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C=C12	3867.2	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=C12	3832.8	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCC1=C[NH]C2=CC=C(O[C@H]3O[C@H](CO[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]3O)C=C12	4027.2	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C=C12	3991.4	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H](OC2=CC=C3[NH]C=C(CCO)C3=C2)[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	4044.7	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H](OC2=CC=C3C(=C2)C(CCO)=CN3[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	3961.7	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H](OC2=CC=C3C(=C2)C(CCO)=CN3[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	3994.1	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H](OC2=CC=C3C(=C2)C(CCO)=CN3[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	3957.6	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H](OC2=CC=C3C(=C2)C(CCO)=CN3[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3966.1	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCC1=C[NH]C2=CC=C(O[C@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=C12	4054.0	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(O[C@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C=C12	3991.0	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCCC1=C[NH]C2=CC=C(O[C@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C=C12	4027.5	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(O[C@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=C12	3976.9	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(O[C@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=C12	3988.0	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCCC1=C[NH]C2=CC=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C=C12	4035.3	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=C12	3975.8	Semi standard non polar	33892256
5-Hydroxytryptophol glucuronide,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=C12	3984.5	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 - 5-Hydroxytryptophol glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-9557000000-89dd3aa0241b0128cd5e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxytryptophol glucuronide GC-MS (4 TMS) - 70eV, Positive	splash10-03di-4232139000-84fe6528bd78b5a69576	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxytryptophol 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 - 5-Hydroxytryptophol glucuronide 10V, Positive-QTOF	splash10-03ml-0907000000-178fc463cf5bc07086a7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxytryptophol glucuronide 20V, Positive-QTOF	splash10-03di-0900000000-d8b916eff323e05f80eb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxytryptophol glucuronide 40V, Positive-QTOF	splash10-03di-1900000000-5e05797ce3689ac582fe	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxytryptophol glucuronide 10V, Negative-QTOF	splash10-0550-0719000000-b1be2b51a0a110655949	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxytryptophol glucuronide 20V, Negative-QTOF	splash10-056r-0912000000-21445bc710ab56eb3591	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxytryptophol glucuronide 40V, Negative-QTOF	splash10-057l-1900000000-26dcaa4e63466af6bb8d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxytryptophol glucuronide 10V, Negative-QTOF	splash10-000i-0209000000-e9a1ea04a4dcc2569a6b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxytryptophol glucuronide 20V, Negative-QTOF	splash10-052r-3917000000-caeeebd4ebe3b9765732	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxytryptophol glucuronide 40V, Negative-QTOF	splash10-0a5c-2911000000-bdec3b3526b152485e04	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxytryptophol glucuronide 10V, Positive-QTOF	splash10-0006-0409000000-845ab1b873508a28afc5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxytryptophol glucuronide 20V, Positive-QTOF	splash10-022d-0976000000-c0d6297d29b646dbaaad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxytryptophol glucuronide 40V, Positive-QTOF	splash10-01b9-4890000000-fb016c36287a8170c4e7	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB029328

KNApSAcK ID

Not Available

Chemspider ID

30776699

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481648

PDB ID

Not Available

ChEBI ID

166506

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

Stephanson N, Dahl H, Helander A, Beck O: Determination of urinary 5-hydroxytryptophol glucuronide by liquid chromatography-mass spectrometry. J Chromatogr B Analyt Technol Biomed Life Sci. 2005 Feb 25;816(1-2):107-12. [PubMed:15664340 ]
Dierkes J, Wolfersdorf M, Borucki K, Weinmann W, Wiesbeck G, Beck O, Borg S, Wurst FM: Determination of glucuronidated 5-hydroxytryptophol (GTOL), a marker of recent alcohol intake, by ELISA technique. Clin Biochem. 2007 Jan;40(1-2):128-31. Epub 2006 Oct 20. [PubMed:17112495 ]

Showing metabocard for 5-Hydroxytryptophol glucuronide (HMDB0013200)

MOL for HMDB0013200 (5-Hydroxytryptophol glucuronide)

3D MOL for HMDB0013200 (5-Hydroxytryptophol glucuronide)

3D SDF for HMDB0013200 (5-Hydroxytryptophol glucuronide)

3D-SDF for HMDB0013200 (5-Hydroxytryptophol glucuronide)

PDB for HMDB0013200 (5-Hydroxytryptophol glucuronide)

3D PDB for HMDB0013200 (5-Hydroxytryptophol glucuronide)

SMILES for HMDB0013200 (5-Hydroxytryptophol glucuronide)

INCHI for HMDB0013200 (5-Hydroxytryptophol glucuronide)

Structure for HMDB0013200 (5-Hydroxytryptophol glucuronide)

3D Structure for HMDB0013200 (5-Hydroxytryptophol glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra