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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:05:36 UTC

Update Date

2021-09-26 22:56:32 UTC

HMDB ID

HMDB0247077

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-Hydroxyindoramin

Description

6-Hydroxyindoramin 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 6-Hydroxyindoramin. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-hydroxyindoramin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Hydroxyindoramin 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


  Mrv1652309112102052D          

 27 30  0  0  0  0            999 V2000
   -1.1633    3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702    3.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252    4.0641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321    4.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842    3.6226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2871    5.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0941    5.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3490    5.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7970    6.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9900    6.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351    5.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END

HMDB0247077
     RDKit          3D
6-Hydroxyindoramin
 52 55  0  0  0  0  0  0  0  0999 V2000
    4.0349    1.4515   -1.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5199    0.7541   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6268    0.0437    0.4015 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287    0.1252    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914   -1.2172   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2695   -0.8785   -0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101   -0.0880    0.0771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730   -0.5521    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -0.3628   -1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0568   -0.8432   -0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6276   -2.0275   -1.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9096   -2.0860   -1.0262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2382   -0.9948   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4086   -0.5664    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4922    0.6292    0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6678    1.0582    1.5708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3462    1.3922    1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1717    0.9725    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0974   -0.2229   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288    0.2226    1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    0.6623    1.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9575    0.7622   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7655    1.4827   -1.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1402    1.5080   -1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7627    0.7854   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9767    0.0528    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5792    0.0397    0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0198   -0.5339    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336    0.7734   -0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679   -1.7134    0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1909   -1.8342   -0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   -0.2495   -1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2436   -1.7797   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3778    0.0656    0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735   -1.6234    0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108   -0.9823   -1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6269    0.7089   -1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0486   -2.7374   -1.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5621   -2.8729   -1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3050   -1.1675    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3052    1.6229    1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3779    2.3321    1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2629    1.5566    0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1544   -0.6142    2.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    1.0950    1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521    0.2395    2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010    1.7559    1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2908    2.0568   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7678    2.0831   -1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8510    0.7777    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4591   -0.5199    1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174   -0.5425    1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  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  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
  7 20  1  0
 20 21  1  0
  2 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 21  4  1  0
 27 22  1  0
 19 10  1  0
 19 13  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
M  END


  Mrv1652309112102052D          

 27 30  0  0  0  0            999 V2000
   -1.1633    3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702    3.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252    4.0641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321    4.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842    3.6226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2871    5.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0941    5.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3490    5.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7970    6.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9900    6.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351    5.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247077

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC2=C(C=C1)C(CCN1CCC(CC1)NC(=O)C1=CC=CC=C1)=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C22H25N3O2/c26-19-6-7-20-17(15-23-21(20)14-19)8-11-25-12-9-18(10-13-25)24-22(27)16-4-2-1-3-5-16/h1-7,14-15,18,23,26H,8-13H2,(H,24,27)

> <INCHI_KEY>
AVESTIWECYNLTL-UHFFFAOYSA-N

> <FORMULA>
C22H25N3O2

> <MOLECULAR_WEIGHT>
363.461

> <EXACT_MASS>
363.194677057

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.190501818370166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{1-[2-(6-hydroxy-1H-indol-3-yl)ethyl]piperidin-4-yl}benzamide

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
2.491444735793759

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.096489774691769

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.652216491036842

> <JCHEM_PKA_STRONGEST_BASIC>
8.806783155979094

> <JCHEM_POLAR_SURFACE_AREA>
68.36

> <JCHEM_REFRACTIVITY>
107.91920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{1-[2-(6-hydroxy-1H-indol-3-yl)ethyl]piperidin-4-yl}benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247077
     RDKit          3D
6-Hydroxyindoramin
 52 55  0  0  0  0  0  0  0  0999 V2000
    4.0349    1.4515   -1.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5199    0.7541   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6268    0.0437    0.4015 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287    0.1252    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914   -1.2172   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2695   -0.8785   -0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101   -0.0880    0.0771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730   -0.5521    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -0.3628   -1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0568   -0.8432   -0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6276   -2.0275   -1.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9096   -2.0860   -1.0262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2382   -0.9948   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4086   -0.5664    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4922    0.6292    0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6678    1.0582    1.5708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3462    1.3922    1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1717    0.9725    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0974   -0.2229   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288    0.2226    1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    0.6623    1.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9575    0.7622   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7655    1.4827   -1.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1402    1.5080   -1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7627    0.7854   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9767    0.0528    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5792    0.0397    0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0198   -0.5339    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336    0.7734   -0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679   -1.7134    0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1909   -1.8342   -0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   -0.2495   -1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2436   -1.7797   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3778    0.0656    0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735   -1.6234    0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108   -0.9823   -1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6269    0.7089   -1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0486   -2.7374   -1.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5621   -2.8729   -1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3050   -1.1675    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3052    1.6229    1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3779    2.3321    1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2629    1.5566    0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1544   -0.6142    2.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    1.0950    1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521    0.2395    2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010    1.7559    1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2908    2.0568   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7678    2.0831   -1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8510    0.7777    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4591   -0.5199    1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174   -0.5425    1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  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  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
  7 20  1  0
 20 21  1  0
  2 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 21  4  1  0
 27 22  1  0
 19 10  1  0
 19 13  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.171   5.802   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.696   4.337   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.726   3.192   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -4.232   3.513   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.708   4.977   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.678   6.122   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -4.154   7.586   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -5.660   7.907   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.690   6.762   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -6.136   9.371   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.642   9.691   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.118  11.156   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.088  12.300   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.581  11.980   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.105  10.516   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.250   1.728   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.198  -2.843   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    3   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   18   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0247077
HETATM    1  O1  UNL     1       4.035   1.451  -1.400  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.520   0.754  -0.439  1.00  0.00           C  
HETATM    3  N1  UNL     1       3.627   0.044   0.401  1.00  0.00           N  
HETATM    4  C2  UNL     1       2.229   0.125   0.156  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.591  -1.217  -0.151  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.269  -0.878  -0.806  1.00  0.00           C  
HETATM    7  N2  UNL     1      -0.510  -0.088   0.077  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.873  -0.552   0.214  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.661  -0.363  -1.068  1.00  0.00           C  
HETATM   10  C7  UNL     1      -4.057  -0.843  -0.905  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.628  -2.028  -1.388  1.00  0.00           C  
HETATM   12  N3  UNL     1      -5.910  -2.086  -1.026  1.00  0.00           N  
HETATM   13  C9  UNL     1      -6.238  -0.995  -0.318  1.00  0.00           C  
HETATM   14  C10 UNL     1      -7.409  -0.566   0.280  1.00  0.00           C  
HETATM   15  C11 UNL     1      -7.492   0.629   0.971  1.00  0.00           C  
HETATM   16  O2  UNL     1      -8.668   1.058   1.571  1.00  0.00           O  
HETATM   17  C12 UNL     1      -6.346   1.392   1.042  1.00  0.00           C  
HETATM   18  C13 UNL     1      -5.172   0.973   0.448  1.00  0.00           C  
HETATM   19  C14 UNL     1      -5.097  -0.223  -0.240  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.029   0.223   1.347  1.00  0.00           C  
HETATM   21  C16 UNL     1       1.465   0.662   1.342  1.00  0.00           C  
HETATM   22  C17 UNL     1       5.957   0.762  -0.306  1.00  0.00           C  
HETATM   23  C18 UNL     1       6.765   1.483  -1.154  1.00  0.00           C  
HETATM   24  C19 UNL     1       8.140   1.508  -1.051  1.00  0.00           C  
HETATM   25  C20 UNL     1       8.763   0.785  -0.059  1.00  0.00           C  
HETATM   26  C21 UNL     1       7.977   0.053   0.807  1.00  0.00           C  
HETATM   27  C22 UNL     1       6.579   0.040   0.686  1.00  0.00           C  
HETATM   28  H1  UNL     1       4.020  -0.534   1.196  1.00  0.00           H  
HETATM   29  H2  UNL     1       2.034   0.773  -0.720  1.00  0.00           H  
HETATM   30  H3  UNL     1       1.368  -1.713   0.816  1.00  0.00           H  
HETATM   31  H4  UNL     1       2.191  -1.834  -0.830  1.00  0.00           H  
HETATM   32  H5  UNL     1       0.472  -0.250  -1.723  1.00  0.00           H  
HETATM   33  H6  UNL     1      -0.244  -1.780  -1.191  1.00  0.00           H  
HETATM   34  H7  UNL     1      -2.378   0.066   0.996  1.00  0.00           H  
HETATM   35  H8  UNL     1      -1.874  -1.623   0.521  1.00  0.00           H  
HETATM   36  H9  UNL     1      -2.211  -0.982  -1.894  1.00  0.00           H  
HETATM   37  H10 UNL     1      -2.627   0.709  -1.310  1.00  0.00           H  
HETATM   38  H11 UNL     1      -4.049  -2.737  -1.961  1.00  0.00           H  
HETATM   39  H12 UNL     1      -6.562  -2.873  -1.263  1.00  0.00           H  
HETATM   40  H13 UNL     1      -8.305  -1.168   0.221  1.00  0.00           H  
HETATM   41  H14 UNL     1      -9.305   1.623   1.030  1.00  0.00           H  
HETATM   42  H15 UNL     1      -6.378   2.332   1.575  1.00  0.00           H  
HETATM   43  H16 UNL     1      -4.263   1.557   0.493  1.00  0.00           H  
HETATM   44  H17 UNL     1      -0.154  -0.614   2.048  1.00  0.00           H  
HETATM   45  H18 UNL     1      -0.561   1.095   1.760  1.00  0.00           H  
HETATM   46  H19 UNL     1       1.952   0.239   2.246  1.00  0.00           H  
HETATM   47  H20 UNL     1       1.601   1.756   1.384  1.00  0.00           H  
HETATM   48  H21 UNL     1       6.291   2.057  -1.940  1.00  0.00           H  
HETATM   49  H22 UNL     1       8.768   2.083  -1.729  1.00  0.00           H  
HETATM   50  H23 UNL     1       9.851   0.778   0.058  1.00  0.00           H  
HETATM   51  H24 UNL     1       8.459  -0.520   1.593  1.00  0.00           H  
HETATM   52  H25 UNL     1       6.017  -0.543   1.380  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   22
CONECT    3    4   28
CONECT    4    5   21   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   20
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   11   19
CONECT   11   12   38
CONECT   12   13   39
CONECT   13   14   14   19
CONECT   14   15   40
CONECT   15   16   17   17
CONECT   16   41
CONECT   17   18   42
CONECT   18   19   19   43
CONECT   20   21   44   45
CONECT   21   46   47
CONECT   22   23   23   27
CONECT   23   24   48
CONECT   24   25   25   49
CONECT   25   26   50
CONECT   26   27   27   51
CONECT   27   52
END

HMDB0247077
     RDKit          3D
6-Hydroxyindoramin
 52 55  0  0  0  0  0  0  0  0999 V2000
    4.0349    1.4515   -1.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5199    0.7541   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6268    0.0437    0.4015 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287    0.1252    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914   -1.2172   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2695   -0.8785   -0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101   -0.0880    0.0771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730   -0.5521    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -0.3628   -1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0568   -0.8432   -0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6276   -2.0275   -1.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9096   -2.0860   -1.0262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2382   -0.9948   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4086   -0.5664    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4922    0.6292    0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6678    1.0582    1.5708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3462    1.3922    1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1717    0.9725    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0974   -0.2229   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288    0.2226    1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    0.6623    1.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9575    0.7622   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7655    1.4827   -1.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1402    1.5080   -1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7627    0.7854   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9767    0.0528    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5792    0.0397    0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0198   -0.5339    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336    0.7734   -0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679   -1.7134    0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1909   -1.8342   -0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   -0.2495   -1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2436   -1.7797   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3778    0.0656    0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735   -1.6234    0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108   -0.9823   -1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6269    0.7089   -1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0486   -2.7374   -1.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5621   -2.8729   -1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3050   -1.1675    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3052    1.6229    1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3779    2.3321    1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2629    1.5566    0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1544   -0.6142    2.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    1.0950    1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521    0.2395    2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010    1.7559    1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2908    2.0568   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7678    2.0831   -1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8510    0.7777    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4591   -0.5199    1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174   -0.5425    1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  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  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
  7 20  1  0
 20 21  1  0
  2 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 21  4  1  0
 27 22  1  0
 19 10  1  0
 19 13  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₅N₃O₂

Average Molecular Weight

363.461

Monoisotopic Molecular Weight

363.194677057

IUPAC Name

N-{1-[2-(6-hydroxy-1H-indol-3-yl)ethyl]piperidin-4-yl}benzamide

Traditional Name

N-{1-[2-(6-hydroxy-1H-indol-3-yl)ethyl]piperidin-4-yl}benzamide

CAS Registry Number

Not Available

SMILES

OC1=CC2=C(C=C1)C(CCN1CCC(CC1)NC(=O)C1=CC=CC=C1)=CN2

InChI Identifier

InChI=1S/C22H25N3O2/c26-19-6-7-20-17(15-23-21(20)14-19)8-11-25-12-9-18(10-13-25)24-22(27)16-4-2-1-3-5-16/h1-7,14-15,18,23,26H,8-13H2,(H,24,27)

InChI Key

AVESTIWECYNLTL-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
Hydroxyindole
3-alkylindole
Benzamide
Benzoic acid or derivatives
Indole
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
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	3.35	ALOGPS
logP	2.49	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	9.65	ChemAxon
pKa (Strongest Basic)	8.81	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	68.36 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	107.92 m³·mol⁻¹	ChemAxon
Polarizability	40.19 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+H]+	183.828	30932474
DeepCCS	[M-H]-	181.45	30932474
DeepCCS	[M-2H]-	215.553	30932474
DeepCCS	[M+Na]+	190.936	30932474
AllCCS	[M+H]+	190.2	32859911
AllCCS	[M+H-H2O]+	187.5	32859911
AllCCS	[M+NH4]+	192.7	32859911
AllCCS	[M+Na]+	193.4	32859911
AllCCS	[M-H]-	189.4	32859911
AllCCS	[M+Na-2H]-	189.4	32859911
AllCCS	[M+HCOO]-	189.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Hydroxyindoramin	OC1=CC2=C(C=C1)C(CCN1CCC(CC1)NC(=O)C1=CC=CC=C1)=CN2	4535.1	Standard polar	33892256
6-Hydroxyindoramin	OC1=CC2=C(C=C1)C(CCN1CCC(CC1)NC(=O)C1=CC=CC=C1)=CN2	3435.6	Standard non polar	33892256
6-Hydroxyindoramin	OC1=CC2=C(C=C1)C(CCN1CCC(CC1)NC(=O)C1=CC=CC=C1)=CN2	3927.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Hydroxyindoramin,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(CCN3CCC(N(C(=O)C4=CC=CC=C4)[Si](C)(C)C)CC3)=C[NH]C2=C1	3350.9	Semi standard non polar	33892256
6-Hydroxyindoramin,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(CCN3CCC(N(C(=O)C4=CC=CC=C4)[Si](C)(C)C)CC3)=C[NH]C2=C1	3382.3	Standard non polar	33892256
6-Hydroxyindoramin,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(CCN3CCC(N(C(=O)C4=CC=CC=C4)[Si](C)(C)C)CC3)=C[NH]C2=C1	4176.1	Standard polar	33892256
6-Hydroxyindoramin,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C2C(CCN3CCC(NC(=O)C4=CC=CC=C4)CC3)=CN([Si](C)(C)C)C2=C1	3493.1	Semi standard non polar	33892256
6-Hydroxyindoramin,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C2C(CCN3CCC(NC(=O)C4=CC=CC=C4)CC3)=CN([Si](C)(C)C)C2=C1	3278.8	Standard non polar	33892256
6-Hydroxyindoramin,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C2C(CCN3CCC(NC(=O)C4=CC=CC=C4)CC3)=CN([Si](C)(C)C)C2=C1	4134.5	Standard polar	33892256
6-Hydroxyindoramin,2TMS,isomer #3	C[Si](C)(C)N(C(=O)C1=CC=CC=C1)C1CCN(CCC2=CN([Si](C)(C)C)C3=CC(O)=CC=C23)CC1	3389.5	Semi standard non polar	33892256
6-Hydroxyindoramin,2TMS,isomer #3	C[Si](C)(C)N(C(=O)C1=CC=CC=C1)C1CCN(CCC2=CN([Si](C)(C)C)C3=CC(O)=CC=C23)CC1	3355.1	Standard non polar	33892256
6-Hydroxyindoramin,2TMS,isomer #3	C[Si](C)(C)N(C(=O)C1=CC=CC=C1)C1CCN(CCC2=CN([Si](C)(C)C)C3=CC(O)=CC=C23)CC1	4205.1	Standard polar	33892256
6-Hydroxyindoramin,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(CCN3CCC(N(C(=O)C4=CC=CC=C4)[Si](C)(C)C)CC3)=CN([Si](C)(C)C)C2=C1	3392.4	Semi standard non polar	33892256
6-Hydroxyindoramin,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(CCN3CCC(N(C(=O)C4=CC=CC=C4)[Si](C)(C)C)CC3)=CN([Si](C)(C)C)C2=C1	3271.6	Standard non polar	33892256
6-Hydroxyindoramin,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(CCN3CCC(N(C(=O)C4=CC=CC=C4)[Si](C)(C)C)CC3)=CN([Si](C)(C)C)C2=C1	3964.3	Standard polar	33892256
6-Hydroxyindoramin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(CCN3CCC(N(C(=O)C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)CC3)=C[NH]C2=C1	3775.9	Semi standard non polar	33892256
6-Hydroxyindoramin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(CCN3CCC(N(C(=O)C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)CC3)=C[NH]C2=C1	3794.7	Standard non polar	33892256
6-Hydroxyindoramin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(CCN3CCC(N(C(=O)C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)CC3)=C[NH]C2=C1	4253.9	Standard polar	33892256
6-Hydroxyindoramin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2C(CCN3CCC(NC(=O)C4=CC=CC=C4)CC3)=CN([Si](C)(C)C(C)(C)C)C2=C1	3855.3	Semi standard non polar	33892256
6-Hydroxyindoramin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2C(CCN3CCC(NC(=O)C4=CC=CC=C4)CC3)=CN([Si](C)(C)C(C)(C)C)C2=C1	3672.0	Standard non polar	33892256
6-Hydroxyindoramin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2C(CCN3CCC(NC(=O)C4=CC=CC=C4)CC3)=CN([Si](C)(C)C(C)(C)C)C2=C1	4238.8	Standard polar	33892256
6-Hydroxyindoramin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1)C1CCN(CCC2=CN([Si](C)(C)C(C)(C)C)C3=CC(O)=CC=C23)CC1	3797.7	Semi standard non polar	33892256
6-Hydroxyindoramin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1)C1CCN(CCC2=CN([Si](C)(C)C(C)(C)C)C3=CC(O)=CC=C23)CC1	3756.3	Standard non polar	33892256
6-Hydroxyindoramin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1)C1CCN(CCC2=CN([Si](C)(C)C(C)(C)C)C3=CC(O)=CC=C23)CC1	4269.1	Standard polar	33892256
6-Hydroxyindoramin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(CCN3CCC(N(C(=O)C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)CC3)=CN([Si](C)(C)C(C)(C)C)C2=C1	3972.0	Semi standard non polar	33892256
6-Hydroxyindoramin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(CCN3CCC(N(C(=O)C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)CC3)=CN([Si](C)(C)C(C)(C)C)C2=C1	3845.8	Standard non polar	33892256
6-Hydroxyindoramin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(CCN3CCC(N(C(=O)C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)CC3)=CN([Si](C)(C)C(C)(C)C)C2=C1	4094.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxyindoramin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1940000000-4c2e79d9e7cbc07338bf	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxyindoramin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxyindoramin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxyindoramin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxyindoramin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxyindoramin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxyindoramin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxyindoramin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	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 - 6-Hydroxyindoramin 10V, Positive-QTOF	splash10-03di-0009000000-758529cfc55309a5576c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxyindoramin 20V, Positive-QTOF	splash10-03di-0759000000-a8c8ea6e85a25bbbdc94	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxyindoramin 40V, Positive-QTOF	splash10-03e9-1901000000-a14e3730778466ba832c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxyindoramin 10V, Negative-QTOF	splash10-03di-0009000000-12f9d188248586911ab9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxyindoramin 20V, Negative-QTOF	splash10-03di-0119000000-c81f9879eedd7489c1e8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxyindoramin 40V, Negative-QTOF	splash10-01t9-9404000000-e855bf1d4a03651d11fc	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

138432

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

157294

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 6-Hydroxyindoramin (HMDB0247077)

MOL for HMDB0247077 (6-Hydroxyindoramin)

3D MOL for HMDB0247077 (6-Hydroxyindoramin)

3D SDF for HMDB0247077 (6-Hydroxyindoramin)

3D-SDF for HMDB0247077 (6-Hydroxyindoramin)

PDB for HMDB0247077 (6-Hydroxyindoramin)

3D PDB for HMDB0247077 (6-Hydroxyindoramin)

SMILES for HMDB0247077 (6-Hydroxyindoramin)

INCHI for HMDB0247077 (6-Hydroxyindoramin)

Structure for HMDB0247077 (6-Hydroxyindoramin)

3D Structure for HMDB0247077 (6-Hydroxyindoramin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra