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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:35:25 UTC

Update Date

2021-09-26 23:06:21 UTC

HMDB ID

HMDB0253248

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hydrodolasetron

Description

Hydrodolasetron belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole. Based on a literature review a significant number of articles have been published on Hydrodolasetron. This compound has been identified in human blood as reported by (PMID: 31557052 ). Hydrodolasetron is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hydrodolasetron 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

HMDB0253248
     RDKit          3D
Hydrodolasetron
 46 50  0  0  0  0  0  0  0  0999 V2000
    2.0503   -0.6030    2.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961   -0.2379    0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806   -0.0899    0.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340   -0.2884    1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513    0.8703    1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198    1.2345    0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823    0.9999    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5789   -0.0623   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8098   -1.4140   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5478   -0.9844    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2683   -1.5388    0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692    0.1247   -0.5568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8757    0.1447   -1.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3780    0.4196   -1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5938    1.7762   -1.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159    0.0025   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846    0.4064   -1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2662    0.5079   -1.8448 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307    0.1814   -0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5244    0.1196   -0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1368   -0.2557    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3749   -0.5723    1.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877   -0.5044    1.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3505   -0.1297    0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967   -0.6082    2.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9584    0.8290    2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    1.7649    1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246    2.2076   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4047    1.9515    0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0783    0.9250    1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5911   -0.1429    0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974   -1.9110   -1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4031   -2.0626    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611   -0.6454    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3060   -2.3541    1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478   -1.9132   -0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    0.9687   -2.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6959   -0.7873   -2.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9855   -0.1740   -2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808    2.0385   -1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146    0.6113   -1.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5319    0.7935   -2.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1226    0.3631   -1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2185   -0.3242    0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8672   -0.8681    2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4570   -0.7685    2.3077 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  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 11  4  1  0
 24 16  1  0
 12  6  1  0
 24 19  1  0
 14  8  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
M  END

  Mrv1652309112113352D          

 24 28  0  0  0  0            999 V2000
    1.7620   -0.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743    0.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    0.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1662    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0130    0.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2459   -0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5275   -1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8020   -0.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606   -1.0110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452   -1.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3329   -0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154   -0.7256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222   -1.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1682   -1.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380   -2.3629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9444   -2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6268   -1.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786   -2.1520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9991   -2.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889   -3.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541   -4.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1296   -4.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7397   -3.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745   -2.9022    0.0000 C   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253248

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CN2C3CC(CC2CC1C3)OC(=O)C1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,18,20,22H,5-8,10H2

> <INCHI_KEY>
MLWGAEVSWJXOQJ-UHFFFAOYSA-N

> <FORMULA>
C19H22N2O3

> <MOLECULAR_WEIGHT>
326.396

> <EXACT_MASS>
326.163042576

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.6901448864662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-hydroxy-8-azatricyclo[5.3.1.0^{3,8}]undecan-5-yl 1H-indole-3-carboxylate

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
1.8887275080000006

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.57516566677468

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.180640384154614

> <JCHEM_PKA_STRONGEST_BASIC>
8.68269714175329

> <JCHEM_POLAR_SURFACE_AREA>
65.56

> <JCHEM_REFRACTIVITY>
90.20480000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-hydroxy-8-azatricyclo[5.3.1.0^{3,8}]undecan-5-yl 1H-indole-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253248
     RDKit          3D
Hydrodolasetron
 46 50  0  0  0  0  0  0  0  0999 V2000
    2.0503   -0.6030    2.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961   -0.2379    0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806   -0.0899    0.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340   -0.2884    1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513    0.8703    1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198    1.2345    0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823    0.9999    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5789   -0.0623   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8098   -1.4140   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5478   -0.9844    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2683   -1.5388    0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692    0.1247   -0.5568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8757    0.1447   -1.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3780    0.4196   -1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5938    1.7762   -1.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159    0.0025   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846    0.4064   -1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2662    0.5079   -1.8448 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307    0.1814   -0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5244    0.1196   -0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1368   -0.2557    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3749   -0.5723    1.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877   -0.5044    1.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3505   -0.1297    0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967   -0.6082    2.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9584    0.8290    2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    1.7649    1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246    2.2076   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4047    1.9515    0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0783    0.9250    1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5911   -0.1429    0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974   -1.9110   -1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4031   -2.0626    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611   -0.6454    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3060   -2.3541    1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478   -1.9132   -0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    0.9687   -2.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6959   -0.7873   -2.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9855   -0.1740   -2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808    2.0385   -1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146    0.6113   -1.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5319    0.7935   -2.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1226    0.3631   -1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2185   -0.3242    0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8672   -0.8681    2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4570   -0.7685    2.3077 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  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 11  4  1  0
 24 16  1  0
 12  6  1  0
 24 19  1  0
 14  8  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  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       3.289  -0.483   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.312   0.589   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.836   1.253   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.910   0.050   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.491   0.107   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.926  -1.379   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.585  -2.287   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.230  -0.985   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       5.153  -1.887   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.631  -2.469   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.488  -1.147   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.962  -1.355   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       9.375  -1.901   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.647  -3.417   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.471  -4.411   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      11.096  -3.939   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.370  -3.073   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      13.587  -4.017   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      13.065  -5.466   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.793  -6.823   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.981  -8.132   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.442  -8.084   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.714  -6.726   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.526  -5.417   0.000  0.00  0.00           C+0
CONECT    1    2    8                                                       
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    1    9                                                  
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10    2   12                                                  
CONECT   12   11                                                            
CONECT   13    6   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19   16                                                  
MASTER        0    0    0    0    0    0    0    0   24    0   56    0
END

COMPND    HMDB0254381
HETATM    1  O1  UNL     1       2.373  -1.710   0.217  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.956  -0.568  -0.067  1.00  0.00           C  
HETATM    3  O2  UNL     1       0.586  -0.399  -0.175  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.354  -1.408   0.010  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.241  -1.083   1.216  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.274   0.025   0.978  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.710  -0.498   1.083  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.507  -0.387  -0.217  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.783  -1.078  -1.409  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.468  -1.179  -0.878  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.184  -1.646  -1.285  1.00  0.00           C  
HETATM   12  N1  UNL     1      -2.137   0.198  -0.444  1.00  0.00           N  
HETATM   13  C10 UNL     1      -2.945   1.195  -1.027  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.421   1.089  -0.611  1.00  0.00           C  
HETATM   15  O3  UNL     1      -4.717   1.925   0.436  1.00  0.00           O  
HETATM   16  C12 UNL     1       2.912   0.507  -0.267  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.646   1.832  -0.586  1.00  0.00           C  
HETATM   18  N2  UNL     1       3.830   2.457  -0.671  1.00  0.00           N  
HETATM   19  C14 UNL     1       4.828   1.597  -0.422  1.00  0.00           C  
HETATM   20  C15 UNL     1       6.217   1.710  -0.378  1.00  0.00           C  
HETATM   21  C16 UNL     1       7.019   0.630  -0.088  1.00  0.00           C  
HETATM   22  C17 UNL     1       6.466  -0.605   0.169  1.00  0.00           C  
HETATM   23  C18 UNL     1       5.093  -0.717   0.125  1.00  0.00           C  
HETATM   24  C19 UNL     1       4.277   0.356  -0.163  1.00  0.00           C  
HETATM   25  H1  UNL     1       0.093  -2.393   0.260  1.00  0.00           H  
HETATM   26  H2  UNL     1      -1.634  -1.956   1.727  1.00  0.00           H  
HETATM   27  H3  UNL     1      -0.505  -0.621   1.944  1.00  0.00           H  
HETATM   28  H4  UNL     1      -2.091   0.922   1.560  1.00  0.00           H  
HETATM   29  H5  UNL     1      -3.812  -1.442   1.598  1.00  0.00           H  
HETATM   30  H6  UNL     1      -4.228   0.260   1.749  1.00  0.00           H  
HETATM   31  H7  UNL     1      -5.489  -0.758  -0.040  1.00  0.00           H  
HETATM   32  H8  UNL     1      -3.974  -0.539  -2.343  1.00  0.00           H  
HETATM   33  H9  UNL     1      -4.348  -2.052  -1.509  1.00  0.00           H  
HETATM   34  H10 UNL     1      -2.674  -1.898  -0.011  1.00  0.00           H  
HETATM   35  H11 UNL     1      -0.735  -1.060  -2.121  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.168  -2.696  -1.579  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.609   2.173  -0.635  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.853   1.146  -2.121  1.00  0.00           H  
HETATM   39  H15 UNL     1      -5.068   1.222  -1.498  1.00  0.00           H  
HETATM   40  H16 UNL     1      -5.534   1.562   0.876  1.00  0.00           H  
HETATM   41  H17 UNL     1       1.652   2.214  -0.724  1.00  0.00           H  
HETATM   42  H18 UNL     1       3.973   3.482  -0.900  1.00  0.00           H  
HETATM   43  H19 UNL     1       6.642   2.679  -0.580  1.00  0.00           H  
HETATM   44  H20 UNL     1       8.110   0.709  -0.051  1.00  0.00           H  
HETATM   45  H21 UNL     1       7.100  -1.477   0.402  1.00  0.00           H  
HETATM   46  H22 UNL     1       4.685  -1.718   0.336  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   16
CONECT    3    4
CONECT    4    5   11   25
CONECT    5    6   26   27
CONECT    6    7   12   28
CONECT    7    8   29   30
CONECT    8    9   14   31
CONECT    9   10   32   33
CONECT   10   11   12   34
CONECT   11   35   36
CONECT   12   13
CONECT   13   14   37   38
CONECT   14   15   39
CONECT   15   40
CONECT   16   17   17   24
CONECT   17   18   41
CONECT   18   19   42
CONECT   19   20   20   24
CONECT   20   21   43
CONECT   21   22   22   44
CONECT   22   23   45
CONECT   23   24   24   46
END

HMDB0253248
     RDKit          3D
Hydrodolasetron
 46 50  0  0  0  0  0  0  0  0999 V2000
    2.0503   -0.6030    2.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961   -0.2379    0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806   -0.0899    0.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340   -0.2884    1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513    0.8703    1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198    1.2345    0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823    0.9999    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5789   -0.0623   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8098   -1.4140   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5478   -0.9844    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2683   -1.5388    0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692    0.1247   -0.5568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8757    0.1447   -1.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3780    0.4196   -1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5938    1.7762   -1.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159    0.0025   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846    0.4064   -1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2662    0.5079   -1.8448 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307    0.1814   -0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5244    0.1196   -0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1368   -0.2557    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3749   -0.5723    1.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877   -0.5044    1.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3505   -0.1297    0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967   -0.6082    2.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9584    0.8290    2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    1.7649    1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246    2.2076   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4047    1.9515    0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0783    0.9250    1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5911   -0.1429    0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974   -1.9110   -1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4031   -2.0626    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611   -0.6454    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3060   -2.3541    1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478   -1.9132   -0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    0.9687   -2.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6959   -0.7873   -2.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9855   -0.1740   -2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808    2.0385   -1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146    0.6113   -1.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5319    0.7935   -2.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1226    0.3631   -1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2185   -0.3242    0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8672   -0.8681    2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4570   -0.7685    2.3077 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  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 11  4  1  0
 24 16  1  0
 12  6  1  0
 24 19  1  0
 14  8  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-H-Indole-3-carboxylic acid, trans-octahydro-3-hydroxy-2,6-methano-2H-quinolizin-8-yl ester	HMDB

Chemical Formula

C₁₉H₂₂N₂O₃

Average Molecular Weight

326.396

Monoisotopic Molecular Weight

326.163042576

IUPAC Name

10-hydroxy-8-azatricyclo[5.3.1.0^{3,8}]undecan-5-yl 1H-indole-3-carboxylate

Traditional Name

10-hydroxy-8-azatricyclo[5.3.1.0^{3,8}]undecan-5-yl 1H-indole-3-carboxylate

CAS Registry Number

Not Available

SMILES

OC1CN2C3CC(CC2CC1C3)OC(=O)C1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C19H22N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,18,20,22H,5-8,10H2

InChI Key

MLWGAEVSWJXOQJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolecarboxylic acids and derivatives

Direct Parent

Indolecarboxylic acids and derivatives

Alternative Parents

Substituents

Indolecarboxylic acid derivative
Quinolizidine
Indole
Pyrrole-3-carboxylic acid or derivatives
Quinuclidine
Piperidine
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Vinylogous amide
Secondary alcohol
Tertiary aliphatic amine
1,2-aminoalcohol
Tertiary amine
Amino acid or derivatives
Carboxylic acid ester
Azacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Amine
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Alcohol
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)

Source

Exogenous

Exogenous (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	2.43	ALOGPS
logP	1.89	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	8.68	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	65.56 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	90.2 m³·mol⁻¹	ChemAxon
Polarizability	34.69 Å³	ChemAxon
Number of Rings	5	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]-	207.38	30932474
DeepCCS	[M+Na]+	182.945	30932474
AllCCS	[M+H]+	180.6	32859911
AllCCS	[M+H-H2O]+	177.7	32859911
AllCCS	[M+NH4]+	183.3	32859911
AllCCS	[M+Na]+	184.1	32859911
AllCCS	[M-H]-	180.8	32859911
AllCCS	[M+Na-2H]-	180.4	32859911
AllCCS	[M+HCOO]-	180.1	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydrodolasetron,1TMS,isomer #1	C[Si](C)(C)OC1CN2C3CC(OC(=O)C4=C[NH]C5=CC=CC=C45)CC2CC1C3	3049.4	Semi standard non polar	33892256
Hydrodolasetron,1TMS,isomer #1	C[Si](C)(C)OC1CN2C3CC(OC(=O)C4=C[NH]C5=CC=CC=C45)CC2CC1C3	2905.7	Standard non polar	33892256
Hydrodolasetron,1TMS,isomer #1	C[Si](C)(C)OC1CN2C3CC(OC(=O)C4=C[NH]C5=CC=CC=C45)CC2CC1C3	3932.0	Standard polar	33892256
Hydrodolasetron,1TMS,isomer #2	C[Si](C)(C)N1C=C(C(=O)OC2CC3CC4CC(C2)N3CC4O)C2=CC=CC=C21	3071.7	Semi standard non polar	33892256
Hydrodolasetron,1TMS,isomer #2	C[Si](C)(C)N1C=C(C(=O)OC2CC3CC4CC(C2)N3CC4O)C2=CC=CC=C21	2951.9	Standard non polar	33892256
Hydrodolasetron,1TMS,isomer #2	C[Si](C)(C)N1C=C(C(=O)OC2CC3CC4CC(C2)N3CC4O)C2=CC=CC=C21	4027.8	Standard polar	33892256
Hydrodolasetron,2TMS,isomer #1	C[Si](C)(C)OC1CN2C3CC(OC(=O)C4=CN([Si](C)(C)C)C5=CC=CC=C45)CC2CC1C3	3028.5	Semi standard non polar	33892256
Hydrodolasetron,2TMS,isomer #1	C[Si](C)(C)OC1CN2C3CC(OC(=O)C4=CN([Si](C)(C)C)C5=CC=CC=C45)CC2CC1C3	2993.2	Standard non polar	33892256
Hydrodolasetron,2TMS,isomer #1	C[Si](C)(C)OC1CN2C3CC(OC(=O)C4=CN([Si](C)(C)C)C5=CC=CC=C45)CC2CC1C3	3791.9	Standard polar	33892256
Hydrodolasetron,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CN2C3CC(OC(=O)C4=C[NH]C5=CC=CC=C45)CC2CC1C3	3277.7	Semi standard non polar	33892256
Hydrodolasetron,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CN2C3CC(OC(=O)C4=C[NH]C5=CC=CC=C45)CC2CC1C3	3136.9	Standard non polar	33892256
Hydrodolasetron,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CN2C3CC(OC(=O)C4=C[NH]C5=CC=CC=C45)CC2CC1C3	4048.7	Standard polar	33892256
Hydrodolasetron,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=C(C(=O)OC2CC3CC4CC(C2)N3CC4O)C2=CC=CC=C21	3266.8	Semi standard non polar	33892256
Hydrodolasetron,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=C(C(=O)OC2CC3CC4CC(C2)N3CC4O)C2=CC=CC=C21	3152.2	Standard non polar	33892256
Hydrodolasetron,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=C(C(=O)OC2CC3CC4CC(C2)N3CC4O)C2=CC=CC=C21	4123.3	Standard polar	33892256
Hydrodolasetron,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CN2C3CC(OC(=O)C4=CN([Si](C)(C)C(C)(C)C)C5=CC=CC=C45)CC2CC1C3	3424.3	Semi standard non polar	33892256
Hydrodolasetron,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CN2C3CC(OC(=O)C4=CN([Si](C)(C)C(C)(C)C)C5=CC=CC=C45)CC2CC1C3	3398.8	Standard non polar	33892256
Hydrodolasetron,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CN2C3CC(OC(=O)C4=CN([Si](C)(C)C(C)(C)C)C5=CC=CC=C45)CC2CC1C3	3906.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hydrodolasetron GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kf-0900000000-09e7a75b3083f565ae02	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydrodolasetron GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydrodolasetron GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrodolasetron 10V, Positive-QTOF	splash10-004i-0009000000-caea617334a7432279a8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrodolasetron 20V, Positive-QTOF	splash10-004i-0209000000-037e82a756a295ef25f8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrodolasetron 40V, Positive-QTOF	splash10-014l-1910000000-43bdb3038315d2d8d031	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrodolasetron 10V, Negative-QTOF	splash10-004i-0009000000-d1b4e26e427d68ac810f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrodolasetron 20V, Negative-QTOF	splash10-06vi-0609000000-7809c4847136256b0ad0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrodolasetron 40V, Negative-QTOF	splash10-014i-0902000000-5c117b8e0211bccb06d1	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

140260

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

159502

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 Hydrodolasetron (HMDB0253248)

MOL for HMDB0253248 (Hydrodolasetron)

3D MOL for HMDB0253248 (Hydrodolasetron)

3D SDF for HMDB0253248 (Hydrodolasetron)

3D-SDF for HMDB0253248 (Hydrodolasetron)

PDB for HMDB0253248 (Hydrodolasetron)

3D PDB for HMDB0253248 (Hydrodolasetron)

SMILES for HMDB0253248 (Hydrodolasetron)

INCHI for HMDB0253248 (Hydrodolasetron)

Structure for HMDB0253248 (Hydrodolasetron)

3D Structure for HMDB0253248 (Hydrodolasetron)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra