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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:57:38 UTC

Update Date

2022-11-23 22:13:43 UTC

HMDB ID

HMDB0253479

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Indoramin

Description

Indoramin belongs to the class of organic compounds known as tryptamines and derivatives. Tryptamines and derivatives are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine. Based on a literature review a significant number of articles have been published on Indoramin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Indoramin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Indoramin 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


  Mrv0541 05271412172D          

 26 29  0  0  0  0            999 V2000
   -2.5147   -5.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7077   -5.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0667   -5.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3522    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3522    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528   -4.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118   -4.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    0.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1189   -2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048   -4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -2.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499   -3.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -3.2391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3019   -2.7975    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  2  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
  9  5  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18 10  1  0  0  0  0
 18 16  2  0  0  0  0
 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20  8  2  0  0  0  0
 20 18  1  0  0  0  0
 21  9  2  0  0  0  0
 21 20  1  0  0  0  0
 22 17  1  0  0  0  0
 23 16  1  0  0  0  0
 23 21  1  0  0  0  0
 24 19  1  4  0  0  0
 24 22  2  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 22  1  0  0  0  0
M  END

HMDB0253479
     RDKit          3D
INDORAMIN
 51 54  0  0  0  0  0  0  0  0999 V2000
    4.8592   -1.7581    1.6800 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345   -0.8639    0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2835   -0.6569    0.5111 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561   -0.4122    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    0.0444    1.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.4832    1.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6140    0.7131    0.4517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375    0.0036    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9550    0.4220    1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327   -0.2889    0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7451   -1.3525    1.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9022   -1.7272    1.0694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1760   -0.9481    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2260   -0.8909   -0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2239    0.0529   -1.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1923    0.9560   -2.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1355    0.9114   -1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1543   -0.0387   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434    0.9919   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780    0.5923   -0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5186   -0.3013   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2825    0.5614   -1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3317    1.0763   -1.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6554    0.7457   -1.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8477   -0.1224   -0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8439   -0.6514    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3174   -1.7855    2.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4117   -1.3929    0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0653    0.8603    2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5621   -0.8031    2.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210   -0.3158    2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027    1.3563    2.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581   -1.0738    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1070    0.1428   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6674    0.3286    2.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1323    1.4991    0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2404   -1.7881    2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5140   -2.5179    1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0549   -1.5820   -0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0627    0.0789   -2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1567    1.7085   -2.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3025    1.5867   -1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307    0.3919   -1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270    2.0413   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1720    1.5334   -0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366    0.1460   -1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2511    0.8538   -1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0924    1.7625   -2.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4753    1.1568   -2.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8793   -0.3994   -0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0247   -1.3300    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  7 19  1  0
 19 20  1  0
  2 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 20  4  1  0
 26 21  1  0
 18 10  1  0
 18 13  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
M  END


  Mrv0541 05271412172D          

 26 29  0  0  0  0            999 V2000
   -2.5147   -5.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7077   -5.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0667   -5.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3522    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3522    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528   -4.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118   -4.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    0.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1189   -2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048   -4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -2.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499   -3.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -3.2391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3019   -2.7975    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  2  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
  9  5  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18 10  1  0  0  0  0
 18 16  2  0  0  0  0
 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20  8  2  0  0  0  0
 20 18  1  0  0  0  0
 21  9  2  0  0  0  0
 21 20  1  0  0  0  0
 22 17  1  0  0  0  0
 23 16  1  0  0  0  0
 23 21  1  0  0  0  0
 24 19  1  4  0  0  0
 24 22  2  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 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253479

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=NC1CCN(CCC2=CNC3=CC=CC=C23)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25N3O/c26-22(17-6-2-1-3-7-17)24-19-11-14-25(15-12-19)13-10-18-16-23-21-9-5-4-8-20(18)21/h1-9,16,19,23H,10-15H2,(H,24,26)

> <INCHI_KEY>
JXZZEXZZKAWDSP-UHFFFAOYSA-N

> <FORMULA>
C22H25N3O

> <MOLECULAR_WEIGHT>
347.4534

> <EXACT_MASS>
347.199762437

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.941669986284566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl}benzenecarboximidic acid

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
3.0204246314780487

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
17.16469799214586

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.473076122228045

> <JCHEM_PKA_STRONGEST_BASIC>
9.590776905136664

> <JCHEM_POLAR_SURFACE_AREA>
51.620000000000005

> <JCHEM_REFRACTIVITY>
106.46000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indoramin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253479
     RDKit          3D
INDORAMIN
 51 54  0  0  0  0  0  0  0  0999 V2000
    4.8592   -1.7581    1.6800 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345   -0.8639    0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2835   -0.6569    0.5111 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561   -0.4122    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    0.0444    1.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.4832    1.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6140    0.7131    0.4517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375    0.0036    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9550    0.4220    1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327   -0.2889    0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7451   -1.3525    1.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9022   -1.7272    1.0694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1760   -0.9481    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2260   -0.8909   -0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2239    0.0529   -1.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1923    0.9560   -2.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1355    0.9114   -1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1543   -0.0387   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434    0.9919   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780    0.5923   -0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5186   -0.3013   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2825    0.5614   -1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3317    1.0763   -1.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6554    0.7457   -1.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8477   -0.1224   -0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8439   -0.6514    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3174   -1.7855    2.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4117   -1.3929    0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0653    0.8603    2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5621   -0.8031    2.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210   -0.3158    2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027    1.3563    2.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581   -1.0738    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1070    0.1428   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6674    0.3286    2.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1323    1.4991    0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2404   -1.7881    2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5140   -2.5179    1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0549   -1.5820   -0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0627    0.0789   -2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1567    1.7085   -2.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3025    1.5867   -1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307    0.3919   -1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270    2.0413   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1720    1.5334   -0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366    0.1460   -1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2511    0.8538   -1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0924    1.7625   -2.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4753    1.1568   -2.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8793   -0.3994   -0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0247   -1.3300    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  7 19  1  0
 19 20  1  0
  2 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 20  4  1  0
 26 21  1  0
 18 10  1  0
 18 13  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
M  END

HEADER    PROTEIN                                 27-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-14         0                                  
HETATM    1  C   UNK     0      -4.694 -10.760   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.188 -10.440   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.725  -9.616   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.257   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.257   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.712  -8.975   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.249  -8.151   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.222  -4.261   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.315  -3.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.143  -0.188   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.698  -2.797   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.839  -1.973   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.742  -7.831   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.284  -4.582   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.266  -6.366   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      -1.760  -6.046   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      -0.332  -1.652   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      -4.297  -5.222   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    9                                                       
CONECT    6    2   17                                                       
CONECT    7    3   17                                                       
CONECT    8    4   20                                                       
CONECT    9    5   21                                                       
CONECT   10   13   18                                                       
CONECT   11   14   19                                                       
CONECT   12   15   19                                                       
CONECT   13   10   25                                                       
CONECT   14   11   25                                                       
CONECT   15   12   25                                                       
CONECT   16   18   23                                                       
CONECT   17    6    7   22                                                  
CONECT   18   10   16   20                                                  
CONECT   19   11   12   24                                                  
CONECT   20    8   18   21                                                  
CONECT   21    9   20   23                                                  
CONECT   22   17   24   26                                                  
CONECT   23   16   21                                                       
CONECT   24   19   22                                                       
CONECT   25   13   14   15                                                  
CONECT   26   22                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0253479
HETATM    1  O1  UNL     1       4.859  -1.758   1.680  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.434  -0.864   0.627  1.00  0.00           C  
HETATM    3  N1  UNL     1       3.283  -0.657   0.511  1.00  0.00           N  
HETATM    4  C2  UNL     1       1.956  -0.412   0.369  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.396   0.044   1.725  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.000   0.483   1.685  1.00  0.00           C  
HETATM    7  N2  UNL     1      -0.614   0.713   0.452  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.837   0.004   0.224  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.955   0.422   1.141  1.00  0.00           C  
HETATM   10  C7  UNL     1      -4.233  -0.289   0.877  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.745  -1.352   1.602  1.00  0.00           C  
HETATM   12  N3  UNL     1      -5.902  -1.727   1.069  1.00  0.00           N  
HETATM   13  C9  UNL     1      -6.176  -0.948   0.016  1.00  0.00           C  
HETATM   14  C10 UNL     1      -7.226  -0.891  -0.882  1.00  0.00           C  
HETATM   15  C11 UNL     1      -7.224   0.053  -1.883  1.00  0.00           C  
HETATM   16  C12 UNL     1      -6.192   0.956  -2.021  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.136   0.911  -1.130  1.00  0.00           C  
HETATM   18  C14 UNL     1      -5.154  -0.039  -0.135  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.143   0.992  -0.701  1.00  0.00           C  
HETATM   20  C16 UNL     1       1.578   0.592  -0.697  1.00  0.00           C  
HETATM   21  C17 UNL     1       5.519  -0.301  -0.193  1.00  0.00           C  
HETATM   22  C18 UNL     1       5.283   0.561  -1.225  1.00  0.00           C  
HETATM   23  C19 UNL     1       6.332   1.076  -1.974  1.00  0.00           C  
HETATM   24  C20 UNL     1       7.655   0.746  -1.713  1.00  0.00           C  
HETATM   25  C21 UNL     1       7.848  -0.122  -0.670  1.00  0.00           C  
HETATM   26  C22 UNL     1       6.844  -0.651   0.091  1.00  0.00           C  
HETATM   27  H1  UNL     1       4.317  -1.785   2.540  1.00  0.00           H  
HETATM   28  H2  UNL     1       1.412  -1.393   0.152  1.00  0.00           H  
HETATM   29  H3  UNL     1       2.065   0.860   2.113  1.00  0.00           H  
HETATM   30  H4  UNL     1       1.562  -0.803   2.417  1.00  0.00           H  
HETATM   31  H5  UNL     1      -0.621  -0.316   2.217  1.00  0.00           H  
HETATM   32  H6  UNL     1      -0.103   1.356   2.406  1.00  0.00           H  
HETATM   33  H7  UNL     1      -1.658  -1.074   0.386  1.00  0.00           H  
HETATM   34  H8  UNL     1      -2.107   0.143  -0.838  1.00  0.00           H  
HETATM   35  H9  UNL     1      -2.667   0.329   2.215  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.132   1.499   0.978  1.00  0.00           H  
HETATM   37  H11 UNL     1      -4.240  -1.788   2.478  1.00  0.00           H  
HETATM   38  H12 UNL     1      -6.514  -2.518   1.427  1.00  0.00           H  
HETATM   39  H13 UNL     1      -8.055  -1.582  -0.811  1.00  0.00           H  
HETATM   40  H14 UNL     1      -8.063   0.079  -2.575  1.00  0.00           H  
HETATM   41  H15 UNL     1      -6.157   1.708  -2.788  1.00  0.00           H  
HETATM   42  H16 UNL     1      -4.302   1.587  -1.179  1.00  0.00           H  
HETATM   43  H17 UNL     1      -0.331   0.392  -1.544  1.00  0.00           H  
HETATM   44  H18 UNL     1       0.027   2.041  -1.056  1.00  0.00           H  
HETATM   45  H19 UNL     1       2.172   1.533  -0.520  1.00  0.00           H  
HETATM   46  H20 UNL     1       1.937   0.146  -1.665  1.00  0.00           H  
HETATM   47  H21 UNL     1       4.251   0.854  -1.469  1.00  0.00           H  
HETATM   48  H22 UNL     1       6.092   1.762  -2.789  1.00  0.00           H  
HETATM   49  H23 UNL     1       8.475   1.157  -2.307  1.00  0.00           H  
HETATM   50  H24 UNL     1       8.879  -0.399  -0.448  1.00  0.00           H  
HETATM   51  H25 UNL     1       7.025  -1.330   0.903  1.00  0.00           H  
CONECT    1    2   27
CONECT    2    3    3   21
CONECT    3    4
CONECT    4    5   20   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8   19
CONECT    8    9   33   34
CONECT    9   10   35   36
CONECT   10   11   11   18
CONECT   11   12   37
CONECT   12   13   38
CONECT   13   14   14   18
CONECT   14   15   39
CONECT   15   16   16   40
CONECT   16   17   41
CONECT   17   18   18   42
CONECT   19   20   43   44
CONECT   20   45   46
CONECT   21   22   22   26
CONECT   22   23   47
CONECT   23   24   24   48
CONECT   24   25   49
CONECT   25   26   26   50
CONECT   26   51
END

HMDB0253479
     RDKit          3D
INDORAMIN
 51 54  0  0  0  0  0  0  0  0999 V2000
    4.8592   -1.7581    1.6800 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345   -0.8639    0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2835   -0.6569    0.5111 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561   -0.4122    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    0.0444    1.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.4832    1.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6140    0.7131    0.4517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375    0.0036    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9550    0.4220    1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327   -0.2889    0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7451   -1.3525    1.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9022   -1.7272    1.0694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1760   -0.9481    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2260   -0.8909   -0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2239    0.0529   -1.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1923    0.9560   -2.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1355    0.9114   -1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1543   -0.0387   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434    0.9919   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780    0.5923   -0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5186   -0.3013   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2825    0.5614   -1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3317    1.0763   -1.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6554    0.7457   -1.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8477   -0.1224   -0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8439   -0.6514    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3174   -1.7855    2.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4117   -1.3929    0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0653    0.8603    2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5621   -0.8031    2.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210   -0.3158    2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027    1.3563    2.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581   -1.0738    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1070    0.1428   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6674    0.3286    2.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1323    1.4991    0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2404   -1.7881    2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5140   -2.5179    1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0549   -1.5820   -0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0627    0.0789   -2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1567    1.7085   -2.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3025    1.5867   -1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307    0.3919   -1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270    2.0413   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1720    1.5334   -0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366    0.1460   -1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2511    0.8538   -1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0924    1.7625   -2.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4753    1.1568   -2.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8793   -0.3994   -0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0247   -1.3300    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  7 19  1  0
 19 20  1  0
  2 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 20  4  1  0
 26 21  1  0
 18 10  1  0
 18 13  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Baratol	ChEMBL
WY 21901	ChEMBL

Chemical Formula

C₂₂H₂₅N₃O

Average Molecular Weight

347.4534

Monoisotopic Molecular Weight

347.199762437

IUPAC Name

N-{1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl}benzenecarboximidic acid

Traditional Name

indoramin

CAS Registry Number

Not Available

SMILES

OC(=NC1CCN(CCC2=CNC3=CC=CC=C23)CC1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C22H25N3O/c26-22(17-6-2-1-3-7-17)24-19-11-14-25(15-12-19)13-10-18-16-23-21-9-5-4-8-20(18)21/h1-9,16,19,23H,10-15H2,(H,24,26)

InChI Key

JXZZEXZZKAWDSP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tryptamines and derivatives. Tryptamines and derivatives are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Tryptamines and derivatives

Direct Parent

Tryptamines and derivatives

Alternative Parents

Substituents

Tryptamine
3-alkylindole
Benzamide
Benzoic acid or derivatives
Indole
Benzoyl
Aralkylamine
Monocyclic benzene moiety
Piperidine
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Amino acid or derivatives
Carboxamide group
Tertiary aliphatic amine
Secondary carboxylic acid amide
Tertiary amine
Carboxylic acid derivative
Azacycle
Organonitrogen compound
Hydrocarbon derivative
Amine
Organic oxide
Organopnictogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	4.02	ALOGPS
logP	3.02	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	8.47	ChemAxon
pKa (Strongest Basic)	9.59	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	51.62 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	106.46 m³·mol⁻¹	ChemAxon
Polarizability	40.94 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	214.427	30932474
DeepCCS	[M+Na]+	190.106	30932474
AllCCS	[M+H]+	187.6	32859911
AllCCS	[M+H-H2O]+	184.8	32859911
AllCCS	[M+NH4]+	190.2	32859911
AllCCS	[M+Na]+	191.0	32859911
AllCCS	[M-H]-	188.4	32859911
AllCCS	[M+Na-2H]-	188.2	32859911
AllCCS	[M+HCOO]-	188.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
INDORAMIN	OC(=NC1CCN(CCC2=CNC3=CC=CC=C23)CC1)C1=CC=CC=C1	4413.7	Standard polar	33892256
INDORAMIN	OC(=NC1CCN(CCC2=CNC3=CC=CC=C23)CC1)C1=CC=CC=C1	3129.6	Standard non polar	33892256
INDORAMIN	OC(=NC1CCN(CCC2=CNC3=CC=CC=C23)CC1)C1=CC=CC=C1	3429.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
INDORAMIN,2TMS,isomer #1	C[Si](C)(C)OC(=NC1CCN(CCC2=CN([Si](C)(C)C)C3=CC=CC=C23)CC1)C1=CC=CC=C1	3154.3	Semi standard non polar	33892256
INDORAMIN,2TMS,isomer #1	C[Si](C)(C)OC(=NC1CCN(CCC2=CN([Si](C)(C)C)C3=CC=CC=C23)CC1)C1=CC=CC=C1	3136.5	Standard non polar	33892256
INDORAMIN,2TMS,isomer #1	C[Si](C)(C)OC(=NC1CCN(CCC2=CN([Si](C)(C)C)C3=CC=CC=C23)CC1)C1=CC=CC=C1	3972.8	Standard polar	33892256
INDORAMIN,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=NC1CCN(CCC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)CC1)C1=CC=CC=C1	3503.1	Semi standard non polar	33892256
INDORAMIN,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=NC1CCN(CCC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)CC1)C1=CC=CC=C1	3541.0	Standard non polar	33892256
INDORAMIN,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=NC1CCN(CCC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)CC1)C1=CC=CC=C1	4048.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Indoramin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ar0-5940000000-5d2b04e837a9c61fa9f0	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indoramin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indoramin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indoramin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indoramin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indoramin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	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 - Indoramin 10V, Positive-QTOF	splash10-0002-0239000000-0d4cf20af178c3a6ae04	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoramin 20V, Positive-QTOF	splash10-0a4l-1932000000-a2950acb4bd1c11320f7	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoramin 40V, Positive-QTOF	splash10-0006-3900000000-bb4fbd33645229e0fdaf	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoramin 10V, Negative-QTOF	splash10-0002-0119000000-3dfe729b62962deaa05e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoramin 20V, Negative-QTOF	splash10-0002-3679000000-e825e2e6a81590e29dbc	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoramin 40V, Negative-QTOF	splash10-00bd-9800000000-992779f5d26a566cfa68	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoramin 10V, Positive-QTOF	splash10-0002-0009000000-0222757894304db986ec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoramin 20V, Positive-QTOF	splash10-0002-0229000000-5dd79af70540f6aca05a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoramin 40V, Positive-QTOF	splash10-0006-1900000000-e7fd579b5ea1f1bb8d4c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoramin 10V, Negative-QTOF	splash10-0002-0009000000-e3466d70b91ca649c761	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoramin 20V, Negative-QTOF	splash10-0002-0109000000-17e0d9ddbb848a0a1038	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoramin 40V, Negative-QTOF	splash10-0006-4911000000-6f1189984a7ce89a2841	2021-10-12	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

DB08950

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

31014

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Indoramin

METLIN ID

Not Available

PubChem Compound

33625

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Indoramin (HMDB0253479)

MOL for HMDB0253479 (Indoramin)

3D MOL for HMDB0253479 (Indoramin)

3D SDF for HMDB0253479 (Indoramin)

3D-SDF for HMDB0253479 (Indoramin)

PDB for HMDB0253479 (Indoramin)

3D PDB for HMDB0253479 (Indoramin)

SMILES for HMDB0253479 (Indoramin)

INCHI for HMDB0253479 (Indoramin)

Structure for HMDB0253479 (Indoramin)

3D Structure for HMDB0253479 (Indoramin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra