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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:13:38 UTC

Update Date

2021-09-26 23:13:36 UTC

HMDB ID

HMDB0257319

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Roxindole

Description

roxindole belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group. Based on a literature review a small amount of articles have been published on roxindole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Roxindole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Roxindole is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1572004221604182D          

 26 29  0  0  0  0            999 V2000
   -1.8736   -6.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0666   -6.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257   -6.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117   -5.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707   -5.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018   -4.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6608   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469   -3.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059   -3.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637   -5.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088   -4.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989   -2.9519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
 10  9  2  0  0  0  0
 13  5  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 18  6  2  0  0  0  0
 18  7  1  0  0  0  0
 19 11  2  0  0  0  0
 19 12  1  0  0  0  0
 19 18  1  0  0  0  0
 20  8  1  0  0  0  0
 20 17  2  0  0  0  0
 21  9  1  0  0  0  0
 21 16  2  0  0  0  0
 22 16  1  0  0  0  0
 22 20  1  0  0  0  0
 23 10  1  0  0  0  0
 23 22  2  0  0  0  0
 24 17  1  0  0  0  0
 24 23  1  0  0  0  0
 25 13  1  0  0  0  0
 25 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 21  1  0  0  0  0
M  END

HMDB0257319
     RDKit          3D
Roxindole
 52 55  0  0  0  0  0  0  0  0999 V2000
   -7.5590   -0.5595   -1.5946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5109   -0.7131   -0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4711   -1.8214    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4435   -1.9763    1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247   -1.0478    1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3326   -0.9607    1.9686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6541    0.1719    1.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592    0.8064    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0099    2.0941    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4289    1.7783   -1.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1890    0.9191   -1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1145    1.6093   -0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093    0.7570   -0.2546 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7468    0.4995   -1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0339   -0.2139   -1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840   -0.0284   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474   -0.7260    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7832   -0.4782    1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999   -1.1352    1.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5165   -2.0521    0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7882   -2.3038   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5735   -1.6411   -0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053    0.9305    0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899    0.7302    0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4796    0.0679    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5064    0.2166   -0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3738   -0.0611   -1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2686   -2.5689    0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4185   -2.8608    1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0440   -1.6598    2.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320    0.4918    2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9788    2.6302   -0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220    2.7111    0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817    2.6849   -1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1532    1.1952   -1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470   -0.0579   -0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7344    0.6912   -2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648    1.8709    0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600    2.5575   -0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9235    1.4497   -1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1305   -0.1366   -2.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3715   -0.8925   -1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4104    0.2406    1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5363   -0.9095    2.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530   -2.5607    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1744   -3.0222   -1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0361   -1.8695   -1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5802    0.9041    1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3281    1.9688    0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689   -0.2731    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895    1.4735    1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5379    1.0798   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 16 23  1  0
 23 24  1  0
  8 25  1  0
 25 26  2  0
 26  2  1  0
 25  5  1  0
 24 13  1  0
 22 17  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 26 52  1  0
M  END


  Mrv1572004221604182D          

 26 29  0  0  0  0            999 V2000
   -1.8736   -6.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0666   -6.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257   -6.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117   -5.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707   -5.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018   -4.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6608   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469   -3.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059   -3.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637   -5.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088   -4.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989   -2.9519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
 10  9  2  0  0  0  0
 13  5  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 18  6  2  0  0  0  0
 18  7  1  0  0  0  0
 19 11  2  0  0  0  0
 19 12  1  0  0  0  0
 19 18  1  0  0  0  0
 20  8  1  0  0  0  0
 20 17  2  0  0  0  0
 21  9  1  0  0  0  0
 21 16  2  0  0  0  0
 22 16  1  0  0  0  0
 22 20  1  0  0  0  0
 23 10  1  0  0  0  0
 23 22  2  0  0  0  0
 24 17  1  0  0  0  0
 24 23  1  0  0  0  0
 25 13  1  0  0  0  0
 25 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257319

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC2=C(NC=C2CCCCN2CCC(=CC2)C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2

> <INCHI_KEY>
HGEYJZMMUGWEOT-UHFFFAOYSA-N

> <FORMULA>
C23H26N2O

> <MOLECULAR_WEIGHT>
346.474

> <EXACT_MASS>
346.204513465

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.68165292366359

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)butyl]-1H-indol-5-ol

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
4.479110826578161

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.972749949593535

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.746311539480608

> <JCHEM_PKA_STRONGEST_BASIC>
9.105091448299323

> <JCHEM_POLAR_SURFACE_AREA>
39.260000000000005

> <JCHEM_REFRACTIVITY>
109.1067

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
roxindole

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0257319
     RDKit          3D
Roxindole
 52 55  0  0  0  0  0  0  0  0999 V2000
   -7.5590   -0.5595   -1.5946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5109   -0.7131   -0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4711   -1.8214    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4435   -1.9763    1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247   -1.0478    1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3326   -0.9607    1.9686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6541    0.1719    1.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592    0.8064    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0099    2.0941    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4289    1.7783   -1.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1890    0.9191   -1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1145    1.6093   -0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093    0.7570   -0.2546 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7468    0.4995   -1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0339   -0.2139   -1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840   -0.0284   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474   -0.7260    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7832   -0.4782    1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999   -1.1352    1.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5165   -2.0521    0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7882   -2.3038   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5735   -1.6411   -0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053    0.9305    0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899    0.7302    0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4796    0.0679    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5064    0.2166   -0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3738   -0.0611   -1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2686   -2.5689    0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4185   -2.8608    1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0440   -1.6598    2.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320    0.4918    2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9788    2.6302   -0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220    2.7111    0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817    2.6849   -1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1532    1.1952   -1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470   -0.0579   -0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7344    0.6912   -2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648    1.8709    0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600    2.5575   -0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9235    1.4497   -1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1305   -0.1366   -2.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3715   -0.8925   -1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4104    0.2406    1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5363   -0.9095    2.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530   -2.5607    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1744   -3.0222   -1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0361   -1.8695   -1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5802    0.9041    1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3281    1.9688    0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689   -0.2731    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895    1.4735    1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5379    1.0798   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 16 23  1  0
 23 24  1  0
  8 25  1  0
 25 26  2  0
 26  2  1  0
 25  5  1  0
 24 13  1  0
 22 17  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 26 52  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -3.497 -12.833   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.991 -12.513   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.528 -11.689   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.340  -2.261   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.864  -3.725   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.515 -11.048   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.052 -10.224   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.563  -8.119   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.100  -7.295   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.642  -4.046   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.088  -6.655   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.624  -5.830   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.546  -9.904   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.070  -8.439   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       3.322   2.016   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      -1.118  -5.510   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0       8.788  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    5    8                                                       
CONECT    5    4   13                                                       
CONECT    6    2   18                                                       
CONECT    7    3   18                                                       
CONECT    8    4   20                                                       
CONECT    9   10   21                                                       
CONECT   10    9   23                                                       
CONECT   11   14   19                                                       
CONECT   12   15   19                                                       
CONECT   13    5   25                                                       
CONECT   14   11   25                                                       
CONECT   15   12   25                                                       
CONECT   16   21   22                                                       
CONECT   17   20   24                                                       
CONECT   18    6    7   19                                                  
CONECT   19   11   12   18                                                  
CONECT   20    8   17   22                                                  
CONECT   21    9   16   26                                                  
CONECT   22   16   20   23                                                  
CONECT   23   10   22   24                                                  
CONECT   24   17   23                                                       
CONECT   25   13   14   15                                                  
CONECT   26   21                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0257319
HETATM    1  O1  UNL     1      -7.559  -0.559  -1.595  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.511  -0.713  -0.672  1.00  0.00           C  
HETATM    3  C2  UNL     1      -6.471  -1.821   0.151  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.444  -1.976   1.058  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.425  -1.048   1.184  1.00  0.00           C  
HETATM    6  N1  UNL     1      -3.333  -0.961   1.969  1.00  0.00           N  
HETATM    7  C5  UNL     1      -2.654   0.172   1.685  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.359   0.806   0.685  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.010   2.094   0.031  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.429   1.778  -1.336  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.189   0.919  -1.179  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.114   1.609  -0.364  1.00  0.00           C  
HETATM   13  N2  UNL     1       1.009   0.757  -0.255  1.00  0.00           N  
HETATM   14  C11 UNL     1       1.747   0.500  -1.426  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.034  -0.214  -1.212  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.784  -0.028  -0.109  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.047  -0.726   0.105  1.00  0.00           C  
HETATM   18  C15 UNL     1       5.783  -0.478   1.245  1.00  0.00           C  
HETATM   19  C16 UNL     1       7.000  -1.135   1.483  1.00  0.00           C  
HETATM   20  C17 UNL     1       7.516  -2.052   0.600  1.00  0.00           C  
HETATM   21  C18 UNL     1       6.788  -2.304  -0.538  1.00  0.00           C  
HETATM   22  C19 UNL     1       5.574  -1.641  -0.766  1.00  0.00           C  
HETATM   23  C20 UNL     1       3.205   0.930   0.849  1.00  0.00           C  
HETATM   24  C21 UNL     1       1.690   0.730   0.977  1.00  0.00           C  
HETATM   25  C22 UNL     1      -4.480   0.068   0.345  1.00  0.00           C  
HETATM   26  C23 UNL     1      -5.506   0.217  -0.558  1.00  0.00           C  
HETATM   27  H1  UNL     1      -8.374  -0.061  -1.248  1.00  0.00           H  
HETATM   28  H2  UNL     1      -7.269  -2.569   0.067  1.00  0.00           H  
HETATM   29  H3  UNL     1      -5.419  -2.861   1.709  1.00  0.00           H  
HETATM   30  H4  UNL     1      -3.044  -1.660   2.691  1.00  0.00           H  
HETATM   31  H5  UNL     1      -1.732   0.492   2.171  1.00  0.00           H  
HETATM   32  H6  UNL     1      -3.979   2.630  -0.168  1.00  0.00           H  
HETATM   33  H7  UNL     1      -2.322   2.711   0.627  1.00  0.00           H  
HETATM   34  H8  UNL     1      -2.182   2.685  -1.902  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.153   1.195  -1.919  1.00  0.00           H  
HETATM   36  H10 UNL     1      -1.447  -0.058  -0.713  1.00  0.00           H  
HETATM   37  H11 UNL     1      -0.734   0.691  -2.164  1.00  0.00           H  
HETATM   38  H12 UNL     1      -0.465   1.871   0.654  1.00  0.00           H  
HETATM   39  H13 UNL     1       0.160   2.558  -0.878  1.00  0.00           H  
HETATM   40  H14 UNL     1       1.923   1.450  -1.966  1.00  0.00           H  
HETATM   41  H15 UNL     1       1.130  -0.137  -2.094  1.00  0.00           H  
HETATM   42  H16 UNL     1       3.372  -0.893  -1.959  1.00  0.00           H  
HETATM   43  H17 UNL     1       5.410   0.241   1.966  1.00  0.00           H  
HETATM   44  H18 UNL     1       7.536  -0.909   2.383  1.00  0.00           H  
HETATM   45  H19 UNL     1       8.453  -2.561   0.779  1.00  0.00           H  
HETATM   46  H20 UNL     1       7.174  -3.022  -1.249  1.00  0.00           H  
HETATM   47  H21 UNL     1       5.036  -1.869  -1.671  1.00  0.00           H  
HETATM   48  H22 UNL     1       3.580   0.904   1.863  1.00  0.00           H  
HETATM   49  H23 UNL     1       3.328   1.969   0.433  1.00  0.00           H  
HETATM   50  H24 UNL     1       1.569  -0.273   1.440  1.00  0.00           H  
HETATM   51  H25 UNL     1       1.289   1.473   1.666  1.00  0.00           H  
HETATM   52  H26 UNL     1      -5.538   1.080  -1.199  1.00  0.00           H  
CONECT    1    2   27
CONECT    2    3    3   26
CONECT    3    4   28
CONECT    4    5    5   29
CONECT    5    6   25
CONECT    6    7   30
CONECT    7    8    8   31
CONECT    8    9   25
CONECT    9   10   32   33
CONECT   10   11   34   35
CONECT   11   12   36   37
CONECT   12   13   38   39
CONECT   13   14   24
CONECT   14   15   40   41
CONECT   15   16   16   42
CONECT   16   17   23
CONECT   17   18   18   22
CONECT   18   19   43
CONECT   19   20   20   44
CONECT   20   21   45
CONECT   21   22   22   46
CONECT   22   47
CONECT   23   24   48   49
CONECT   24   50   51
CONECT   25   26   26
CONECT   26   52
END

HMDB0257319
     RDKit          3D
Roxindole
 52 55  0  0  0  0  0  0  0  0999 V2000
   -7.5590   -0.5595   -1.5946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5109   -0.7131   -0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4711   -1.8214    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4435   -1.9763    1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247   -1.0478    1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3326   -0.9607    1.9686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6541    0.1719    1.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592    0.8064    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0099    2.0941    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4289    1.7783   -1.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1890    0.9191   -1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1145    1.6093   -0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093    0.7570   -0.2546 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7468    0.4995   -1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0339   -0.2139   -1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840   -0.0284   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474   -0.7260    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7832   -0.4782    1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999   -1.1352    1.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5165   -2.0521    0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7882   -2.3038   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5735   -1.6411   -0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053    0.9305    0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899    0.7302    0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4796    0.0679    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5064    0.2166   -0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3738   -0.0611   -1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2686   -2.5689    0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4185   -2.8608    1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0440   -1.6598    2.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320    0.4918    2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9788    2.6302   -0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220    2.7111    0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817    2.6849   -1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1532    1.1952   -1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470   -0.0579   -0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7344    0.6912   -2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648    1.8709    0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600    2.5575   -0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9235    1.4497   -1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1305   -0.1366   -2.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3715   -0.8925   -1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4104    0.2406    1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5363   -0.9095    2.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530   -2.5607    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1744   -3.0222   -1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0361   -1.8695   -1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5802    0.9041    1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3281    1.9688    0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689   -0.2731    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895    1.4735    1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5379    1.0798   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
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 12 13  1  0
 13 14  1  0
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 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 16 23  1  0
 23 24  1  0
  8 25  1  0
 25 26  2  0
 26  2  1  0
 25  5  1  0
 24 13  1  0
 22 17  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(4-(3,6-Dihydro-4-phenyl-1(2H)-pyridinyl)butyl)-1H-indol-5-ol	ChEBI
3-[4-(4-Phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-ol	ChEBI
Roxindol	ChEBI
Roxindolum	ChEBI
5-Hydroxy-3-(4-(4-phenyl-1,2,3,6-tetrahydropyidyl)-1-butyl)-1-indole mesylate	MeSH
Roxindole monohydrochloride	MeSH
Roxindole mesylate	MeSH
Roxindole hydrochloride	MeSH

Chemical Formula

C₂₃H₂₆N₂O

Average Molecular Weight

346.474

Monoisotopic Molecular Weight

346.204513465

IUPAC Name

3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)butyl]-1H-indol-5-ol

Traditional Name

roxindole

CAS Registry Number

Not Available

SMILES

OC1=CC2=C(NC=C2CCCCN2CCC(=CC2)C2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2

InChI Key

HGEYJZMMUGWEOT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Hydroxyindoles

Direct Parent

Hydroxyindoles

Alternative Parents

Substituents

Hydroxyindole
3-alkylindole
Indole
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Monocyclic benzene moiety
Hydropyridine
Benzenoid
Substituted pyrrole
Pyrrole
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Azacycle
Amine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

indoles (CHEBI:48558 )
ring assembly (CHEBI:48558 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.04	ALOGPS
logP	4.48	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	9.75	ChemAxon
pKa (Strongest Basic)	9.11	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	39.26 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	109.11 m³·mol⁻¹	ChemAxon
Polarizability	41.68 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	182.473	30932474
DeepCCS	[M-H]-	179.922	30932474
DeepCCS	[M-2H]-	214.351	30932474
DeepCCS	[M+Na]+	190.045	30932474
AllCCS	[M+H]+	188.6	32859911
AllCCS	[M+H-H2O]+	185.7	32859911
AllCCS	[M+NH4]+	191.3	32859911
AllCCS	[M+Na]+	192.1	32859911
AllCCS	[M-H]-	190.6	32859911
AllCCS	[M+Na-2H]-	190.4	32859911
AllCCS	[M+HCOO]-	190.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Roxindole	OC1=CC2=C(NC=C2CCCCN2CCC(=CC2)C2=CC=CC=C2)C=C1	4510.5	Standard polar	33892256
Roxindole	OC1=CC2=C(NC=C2CCCCN2CCC(=CC2)C2=CC=CC=C2)C=C1	3269.3	Standard non polar	33892256
Roxindole	OC1=CC2=C(NC=C2CCCCN2CCC(=CC2)C2=CC=CC=C2)C=C1	3521.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Roxindole,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=C1)C(CCCCN1CC=C(C3=CC=CC=C3)CC1)=CN2[Si](C)(C)C	3326.5	Semi standard non polar	33892256
Roxindole,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=C1)C(CCCCN1CC=C(C3=CC=CC=C3)CC1)=CN2[Si](C)(C)C	3328.2	Standard non polar	33892256
Roxindole,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=C1)C(CCCCN1CC=C(C3=CC=CC=C3)CC1)=CN2[Si](C)(C)C	3931.6	Standard polar	33892256
Roxindole,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C(CCCCN1CC=C(C3=CC=CC=C3)CC1)=CN2[Si](C)(C)C(C)(C)C	3707.1	Semi standard non polar	33892256
Roxindole,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C(CCCCN1CC=C(C3=CC=CC=C3)CC1)=CN2[Si](C)(C)C(C)(C)C	3771.1	Standard non polar	33892256
Roxindole,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C(CCCCN1CC=C(C3=CC=CC=C3)CC1)=CN2[Si](C)(C)C(C)(C)C	4069.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Roxindole GC-MS (Non-derivatized) - 70eV, Positive	splash10-00xr-0900000000-6ce3b89b8ab14fa08082	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Roxindole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Roxindole GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Roxindole GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Roxindole GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Roxindole GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	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 - Roxindole 10V, Positive-QTOF	splash10-0002-0209000000-3226acdd91b5291a1408	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Roxindole 20V, Positive-QTOF	splash10-0002-0946000000-38601482a48b861059ae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Roxindole 40V, Positive-QTOF	splash10-052g-3901000000-0446d52c5777184dca58	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Roxindole 10V, Negative-QTOF	splash10-0002-0009000000-bd083b973e9aa7e410ac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Roxindole 20V, Negative-QTOF	splash10-0002-0109000000-023afbc3bfa7b48411ac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Roxindole 40V, Negative-QTOF	splash10-0pdi-1910000000-c4b76f34bab280fee083	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

189880

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Roxindole

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

48558

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Roxindole (HMDB0257319)

MOL for HMDB0257319 (Roxindole)

3D MOL for HMDB0257319 (Roxindole)

3D SDF for HMDB0257319 (Roxindole)

3D-SDF for HMDB0257319 (Roxindole)

PDB for HMDB0257319 (Roxindole)

3D PDB for HMDB0257319 (Roxindole)

SMILES for HMDB0257319 (Roxindole)

INCHI for HMDB0257319 (Roxindole)

Structure for HMDB0257319 (Roxindole)

3D Structure for HMDB0257319 (Roxindole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra