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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:16:02 UTC

Update Date

2019-07-23 07:15:41 UTC

HMDB ID

HMDB0061062

Secondary Accession Numbers

HMDB61062

Metabolite Identification

Common Name

7-hydroxygranisetron

Description

7-hydroxygranisetron is a metabolite of granisetron. Granisetron is a serotonin 5-HT3 receptor antagonist used as an antiemetic to treat nausea and vomiting following chemotherapy. Its main effect is to reduce the activity of the vagus nerve, which is a nerve that activates the vomiting center in the medulla oblongata. It does not have much effect on vomiting due to motion sickness. This drug does not have any effect on dopamine receptors or muscarinic receptors. (Wikipedia)

Structure

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


  Mrv0541 07091309162D          

 26 29  0  0  0  0            999 V2000
    5.7611   -3.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212   -1.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1599   -1.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6950   -2.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798   -2.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849   -2.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9146   -2.7442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4484   -3.0491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -1.2111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1875   -3.3906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5588   -3.2596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8752   -3.7551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
 16 14  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 11  1  4  0  0  0
 19 18  2  0  0  0  0
 20 16  2  0  0  0  0
 21  1  1  0  0  0  0
 21 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22  2  1  0  0  0  0
 22 17  1  0  0  0  0
 22 20  1  0  0  0  0
 23 15  1  0  0  0  0
 24 18  1  0  0  0  0
 12 25  1  1  0  0  0
 13 26  1  1  0  0  0
M  END

HMDB0061062
     RDKit          3D
7-hydroxygranisetron
 48 51  0  0  0  0  0  0  0  0999 V2000
   -2.3768    0.6479    1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603   -0.4296    0.3490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612   -1.7652    0.6165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8355   -2.1957    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8220   -1.0312    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3983    0.0261   -0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925   -0.4120   -0.9904 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9864   -0.0316   -1.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9582   -1.1456   -1.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2512   -0.6130   -0.9172 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073    0.3008   -1.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482    0.7864   -2.7554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.8509   -1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356    1.7872   -1.5139 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9842    2.0155   -0.7065 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250    2.9836   -0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    1.2208    0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7015    1.0616    1.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8682    1.8151    1.6398 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681    0.1478    2.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -0.6112    2.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295   -0.4249    1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340    0.4743    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454   -2.2558   -0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680    1.5679    0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0065    0.6167    2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721    0.9977    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170   -2.0533    1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0795   -2.6520    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0018   -2.9826   -0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7592   -1.4680    0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9956   -0.5540    1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5729    1.0222   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0988   -0.0346   -1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3068   -1.4666   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1179    0.0751   -2.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072    0.9111   -1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -1.6263   -2.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648    1.1224   -3.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7803    2.5443   -1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5698    3.8368   -1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5242    3.3583   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4736    1.7339    2.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -0.0050    3.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9274   -1.3347    3.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257   -1.0181    1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509   -3.0439   -1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363   -2.7494   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  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  3
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  9 24  1  0
  7  2  1  0
 23 13  1  0
 24  3  1  0
 23 17  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  1
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  6
  8 36  1  0
  8 37  1  0
  9 38  1  0
 12 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 24 47  1  0
 24 48  1  0
M  END


  Mrv0541 07091309162D          

 26 29  0  0  0  0            999 V2000
    5.7611   -3.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212   -1.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1599   -1.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6950   -2.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798   -2.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849   -2.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9146   -2.7442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4484   -3.0491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -1.2111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1875   -3.3906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5588   -3.2596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8752   -3.7551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
 16 14  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 11  1  4  0  0  0
 19 18  2  0  0  0  0
 20 16  2  0  0  0  0
 21  1  1  0  0  0  0
 21 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22  2  1  0  0  0  0
 22 17  1  0  0  0  0
 22 20  1  0  0  0  0
 23 15  1  0  0  0  0
 24 18  1  0  0  0  0
 12 25  1  1  0  0  0
 13 26  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0061062

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12CCC[C@@]([H])(CC(C1)N=C(O)C1=NN(C)C3=C1C=CC=C3O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C18H24N4O2/c1-21-12-5-3-6-13(21)10-11(9-12)19-18(24)16-14-7-4-8-15(23)17(14)22(2)20-16/h4,7-8,11-13,23H,3,5-6,9-10H2,1-2H3,(H,19,24)/t12-,13-/m0/s1

> <INCHI_KEY>
AJEBHUMZPBDLQF-STQMWFEESA-N

> <FORMULA>
C18H24N4O2

> <MOLECULAR_WEIGHT>
328.4088

> <EXACT_MASS>
328.189926032

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.8208314424806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1H-indazole-3-carboximidic acid

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
0.0053295430847730444

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.990509029962647

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.784130293235742

> <JCHEM_PKA_STRONGEST_BASIC>
9.635019062879474

> <JCHEM_POLAR_SURFACE_AREA>
73.88000000000001

> <JCHEM_REFRACTIVITY>
104.3283

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061062
     RDKit          3D
7-hydroxygranisetron
 48 51  0  0  0  0  0  0  0  0999 V2000
   -2.3768    0.6479    1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603   -0.4296    0.3490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612   -1.7652    0.6165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8355   -2.1957    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8220   -1.0312    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3983    0.0261   -0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925   -0.4120   -0.9904 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9864   -0.0316   -1.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9582   -1.1456   -1.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2512   -0.6130   -0.9172 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073    0.3008   -1.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482    0.7864   -2.7554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.8509   -1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356    1.7872   -1.5139 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9842    2.0155   -0.7065 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250    2.9836   -0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    1.2208    0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7015    1.0616    1.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8682    1.8151    1.6398 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681    0.1478    2.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -0.6112    2.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295   -0.4249    1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340    0.4743    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454   -2.2558   -0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680    1.5679    0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0065    0.6167    2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721    0.9977    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170   -2.0533    1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0795   -2.6520    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0018   -2.9826   -0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7592   -1.4680    0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9956   -0.5540    1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5729    1.0222   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0988   -0.0346   -1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3068   -1.4666   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1179    0.0751   -2.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072    0.9111   -1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -1.6263   -2.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648    1.1224   -3.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7803    2.5443   -1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5698    3.8368   -1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5242    3.3583   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4736    1.7339    2.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -0.0050    3.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9274   -1.3347    3.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257   -1.0181    1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509   -3.0439   -1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363   -2.7494   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  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  3
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  9 24  1  0
  7  2  1  0
 23 13  1  0
 24  3  1  0
 23 17  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  1
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  6
  8 36  1  0
  8 37  1  0
  9 38  1  0
 12 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 24 47  1  0
 24 48  1  0
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0      10.754  -7.436   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.608   3.481   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.253  -2.840   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.632  -3.469   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.764  -3.960   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.429  -4.757   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.505  -5.283   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.590  -3.725   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.174  -5.123   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.304  -5.692   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.132  -0.476   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.608  -1.941   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       6.114  -2.261   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       5.037   0.770   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       9.683  -6.329   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       4.132   2.016   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.577  -3.085   0.000  0.00  0.00           O+0
HETATM   25  H   UNK     0      10.376  -6.085   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       9.100  -7.010   0.000  0.00  0.00           H+0
CONECT    1   21                                                            
CONECT    2   22                                                            
CONECT    3    5    6                                                       
CONECT    4    7    8                                                       
CONECT    5    3   12                                                       
CONECT    6    3   13                                                       
CONECT    7    4   14                                                       
CONECT    8    4   15                                                       
CONECT    9   11   12                                                       
CONECT   10   11   13                                                       
CONECT   11    9   10   19                                                  
CONECT   12    5    9   21   25                                             
CONECT   13    6   10   21   26                                             
CONECT   14    7   16   17                                                  
CONECT   15    8   17   23                                                  
CONECT   16   14   18   20                                                  
CONECT   17   14   15   22                                                  
CONECT   18   16   19   24                                                  
CONECT   19   11   18                                                       
CONECT   20   16   22                                                       
CONECT   21    1   12   13                                                  
CONECT   22    2   17   20                                                  
CONECT   23   15                                                            
CONECT   24   18                                                            
CONECT   25   12                                                            
CONECT   26   13                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0061062
HETATM    1  C1  UNL     1      -2.377   0.648   1.082  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.460  -0.430   0.349  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.361  -1.765   0.617  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.836  -2.196   0.491  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.822  -1.031   0.403  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.398   0.026  -0.657  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.092  -0.412  -0.990  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.986  -0.032  -1.792  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.958  -1.146  -1.453  1.00  0.00           C  
HETATM   10  N2  UNL     1       0.251  -0.613  -0.917  1.00  0.00           N  
HETATM   11  C9  UNL     1       0.907   0.301  -1.543  1.00  0.00           C  
HETATM   12  O1  UNL     1       0.448   0.786  -2.755  1.00  0.00           O  
HETATM   13  C10 UNL     1       2.144   0.851  -1.003  1.00  0.00           C  
HETATM   14  N3  UNL     1       2.936   1.787  -1.514  1.00  0.00           N  
HETATM   15  N4  UNL     1       3.984   2.016  -0.707  1.00  0.00           N  
HETATM   16  C11 UNL     1       5.025   2.984  -0.993  1.00  0.00           C  
HETATM   17  C12 UNL     1       3.900   1.221   0.367  1.00  0.00           C  
HETATM   18  C13 UNL     1       4.702   1.062   1.474  1.00  0.00           C  
HETATM   19  O2  UNL     1       5.868   1.815   1.640  1.00  0.00           O  
HETATM   20  C14 UNL     1       4.368   0.148   2.451  1.00  0.00           C  
HETATM   21  C15 UNL     1       3.214  -0.611   2.308  1.00  0.00           C  
HETATM   22  C16 UNL     1       2.430  -0.425   1.180  1.00  0.00           C  
HETATM   23  C17 UNL     1       2.734   0.474   0.192  1.00  0.00           C  
HETATM   24  C18 UNL     1      -1.545  -2.256  -0.599  1.00  0.00           C  
HETATM   25  H1  UNL     1      -2.768   1.568   0.551  1.00  0.00           H  
HETATM   26  H2  UNL     1      -3.007   0.617   2.024  1.00  0.00           H  
HETATM   27  H3  UNL     1      -1.372   0.998   1.471  1.00  0.00           H  
HETATM   28  H4  UNL     1      -1.917  -2.053   1.565  1.00  0.00           H  
HETATM   29  H5  UNL     1      -4.079  -2.652   1.499  1.00  0.00           H  
HETATM   30  H6  UNL     1      -4.002  -2.983  -0.228  1.00  0.00           H  
HETATM   31  H7  UNL     1      -5.759  -1.468   0.067  1.00  0.00           H  
HETATM   32  H8  UNL     1      -4.996  -0.554   1.375  1.00  0.00           H  
HETATM   33  H9  UNL     1      -4.573   1.022  -0.218  1.00  0.00           H  
HETATM   34  H10 UNL     1      -5.099  -0.035  -1.538  1.00  0.00           H  
HETATM   35  H11 UNL     1      -3.307  -1.467  -1.376  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.118   0.075  -2.872  1.00  0.00           H  
HETATM   37  H13 UNL     1      -1.507   0.911  -1.437  1.00  0.00           H  
HETATM   38  H14 UNL     1      -0.718  -1.626  -2.424  1.00  0.00           H  
HETATM   39  H15 UNL     1       1.065   1.122  -3.493  1.00  0.00           H  
HETATM   40  H16 UNL     1       5.780   2.544  -1.681  1.00  0.00           H  
HETATM   41  H17 UNL     1       4.570   3.837  -1.573  1.00  0.00           H  
HETATM   42  H18 UNL     1       5.524   3.358  -0.082  1.00  0.00           H  
HETATM   43  H19 UNL     1       6.474   1.734   2.418  1.00  0.00           H  
HETATM   44  H20 UNL     1       4.968  -0.005   3.329  1.00  0.00           H  
HETATM   45  H21 UNL     1       2.927  -1.335   3.057  1.00  0.00           H  
HETATM   46  H22 UNL     1       1.526  -1.018   1.065  1.00  0.00           H  
HETATM   47  H23 UNL     1      -2.051  -3.044  -1.158  1.00  0.00           H  
HETATM   48  H24 UNL     1      -0.636  -2.749  -0.141  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    7
CONECT    3    4   24   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8   35
CONECT    8    9   36   37
CONECT    9   10   24   38
CONECT   10   11   11
CONECT   11   12   13
CONECT   12   39
CONECT   13   14   14   23
CONECT   14   15
CONECT   15   16   17
CONECT   16   40   41   42
CONECT   17   18   18   23
CONECT   18   19   20
CONECT   19   43
CONECT   20   21   21   44
CONECT   21   22   45
CONECT   22   23   23   46
CONECT   24   47   48
END

HMDB0061062
     RDKit          3D
7-hydroxygranisetron
 48 51  0  0  0  0  0  0  0  0999 V2000
   -2.3768    0.6479    1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603   -0.4296    0.3490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612   -1.7652    0.6165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8355   -2.1957    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8220   -1.0312    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3983    0.0261   -0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925   -0.4120   -0.9904 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9864   -0.0316   -1.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9582   -1.1456   -1.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2512   -0.6130   -0.9172 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073    0.3008   -1.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482    0.7864   -2.7554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.8509   -1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356    1.7872   -1.5139 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9842    2.0155   -0.7065 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250    2.9836   -0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    1.2208    0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7015    1.0616    1.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8682    1.8151    1.6398 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681    0.1478    2.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -0.6112    2.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295   -0.4249    1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340    0.4743    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454   -2.2558   -0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680    1.5679    0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0065    0.6167    2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721    0.9977    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170   -2.0533    1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0795   -2.6520    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0018   -2.9826   -0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7592   -1.4680    0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9956   -0.5540    1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5729    1.0222   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0988   -0.0346   -1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3068   -1.4666   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1179    0.0751   -2.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072    0.9111   -1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -1.6263   -2.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648    1.1224   -3.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7803    2.5443   -1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5698    3.8368   -1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5242    3.3583   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4736    1.7339    2.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -0.0050    3.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9274   -1.3347    3.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257   -1.0181    1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509   -3.0439   -1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363   -2.7494   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  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  3
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  9 24  1  0
  7  2  1  0
 23 13  1  0
 24  3  1  0
 23 17  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  1
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  6
  8 36  1  0
  8 37  1  0
  9 38  1  0
 12 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 24 47  1  0
 24 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-Hydroxy-1-methyl-N-(endo-9-methyl-9-azabicyclo(3.3.1)non-3-yl)-1H-indazole-3-carboxamide	MeSH

Chemical Formula

C₁₈H₂₄N₄O₂

Average Molecular Weight

328.4088

Monoisotopic Molecular Weight

328.189926032

IUPAC Name

7-hydroxy-1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1H-indazole-3-carboximidic acid

Traditional Name

7-hydroxy-1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboximidic acid

CAS Registry Number

Not Available

SMILES

[H][C@]12CCC[C@@]([H])(CC(C1)N=C(O)C1=NN(C)C3=C1C=CC=C3O)N2C

InChI Identifier

InChI=1S/C18H24N4O2/c1-21-12-5-3-6-13(21)10-11(9-12)19-18(24)16-14-7-4-8-15(23)17(14)22(2)20-16/h4,7-8,11-13,23H,3,5-6,9-10H2,1-2H3,(H,19,24)/t12-,13-/m0/s1

InChI Key

AJEBHUMZPBDLQF-STQMWFEESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indazole-3-carboxamides. These are aromatic compounds containing an indazole ring system that is substituted at the 3-position with a carboxamide group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrazoles

Sub Class

Indazoles

Direct Parent

Indazole-3-carboxamides

Alternative Parents

Substituents

Indazole-3-carboxamide
2-heteroaryl carboxamide
Pyrazole-5-carboxamide
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Piperidine
Benzenoid
Azole
Pyrazole
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Amino acid or derivatives
Carboxylic acid derivative
Azacycle
Organic oxygen compound
Organic nitrogen compound
Amine
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
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 (HMDB: HMDB0061062)

Organ

Kidney (HMDB: HMDB0061062)
Liver (HMDB: HMDB0061062)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061062)

Cellular substructure

Cytoplasm (HMDB: HMDB0061062)

Source

Endogenous

Endogenous (HMDB: HMDB0061062)

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
Water Solubility	0.34 g/L	ALOGPS
logP	2.55	ALOGPS
logP	0.0053	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.78	ChemAxon
pKa (Strongest Basic)	9.64	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	73.88 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	104.33 m³·mol⁻¹	ChemAxon
Polarizability	36.82 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
DarkChem	[M+H]+	176.698	31661259
DarkChem	[M-H]-	174.19	31661259
DeepCCS	[M-2H]-	212.283	30932474
DeepCCS	[M+Na]+	187.048	30932474
AllCCS	[M+H]+	181.2	32859911
AllCCS	[M+H-H2O]+	178.3	32859911
AllCCS	[M+NH4]+	183.9	32859911
AllCCS	[M+Na]+	184.7	32859911
AllCCS	[M-H]-	180.8	32859911
AllCCS	[M+Na-2H]-	180.8	32859911
AllCCS	[M+HCOO]-	180.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-hydroxygranisetron	[H][C@]12CCC[C@@]([H])(CC(C1)N=C(O)C1=NN(C)C3=C1C=CC=C3O)N2C	3136.4	Standard polar	33892256
7-hydroxygranisetron	[H][C@]12CCC[C@@]([H])(CC(C1)N=C(O)C1=NN(C)C3=C1C=CC=C3O)N2C	2786.9	Standard non polar	33892256
7-hydroxygranisetron	[H][C@]12CCC[C@@]([H])(CC(C1)N=C(O)C1=NN(C)C3=C1C=CC=C3O)N2C	3035.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-hydroxygranisetron,1TMS,isomer #1	CN1[C@H]2CCC[C@H]1CC(N=C(O[Si](C)(C)C)C1=NN(C)C3=C(O)C=CC=C13)C2	2976.0	Semi standard non polar	33892256
7-hydroxygranisetron,1TMS,isomer #2	CN1[C@H]2CCC[C@H]1CC(N=C(O)C1=NN(C)C3=C(O[Si](C)(C)C)C=CC=C13)C2	2935.9	Semi standard non polar	33892256
7-hydroxygranisetron,2TMS,isomer #1	CN1[C@H]2CCC[C@H]1CC(N=C(O[Si](C)(C)C)C1=NN(C)C3=C(O[Si](C)(C)C)C=CC=C13)C2	2919.8	Semi standard non polar	33892256
7-hydroxygranisetron,1TBDMS,isomer #1	CN1[C@H]2CCC[C@H]1CC(N=C(O[Si](C)(C)C(C)(C)C)C1=NN(C)C3=C(O)C=CC=C13)C2	3160.9	Semi standard non polar	33892256
7-hydroxygranisetron,1TBDMS,isomer #2	CN1[C@H]2CCC[C@H]1CC(N=C(O)C1=NN(C)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C13)C2	3155.7	Semi standard non polar	33892256
7-hydroxygranisetron,2TBDMS,isomer #1	CN1[C@H]2CCC[C@H]1CC(N=C(O[Si](C)(C)C(C)(C)C)C1=NN(C)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C13)C2	3267.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7-hydroxygranisetron GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dj-2913000000-cfd8549b36cc6cef1d82	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-hydroxygranisetron GC-MS (2 TMS) - 70eV, Positive	splash10-0a4i-3312900000-c1477c19aee2b226c249	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-hydroxygranisetron 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 - 7-hydroxygranisetron 10V, Positive-QTOF	splash10-0fb9-0908000000-bffe52218690e6cdcb0c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-hydroxygranisetron 20V, Positive-QTOF	splash10-0udi-0900000000-e58067aca9868fe93b95	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-hydroxygranisetron 40V, Positive-QTOF	splash10-0079-1900000000-b6ba492ff297876aef9f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-hydroxygranisetron 10V, Negative-QTOF	splash10-004i-0209000000-e2d87dd41d2cbeaafa6d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-hydroxygranisetron 20V, Negative-QTOF	splash10-004j-0905000000-05769e0fe750a3568065	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-hydroxygranisetron 40V, Negative-QTOF	splash10-0fk9-0900000000-9e880694609c0776b01c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-hydroxygranisetron 10V, Negative-QTOF	splash10-004i-0109000000-79f6950070d749824531	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-hydroxygranisetron 20V, Negative-QTOF	splash10-004i-0119000000-ac8f1e9d38f9e39776ac	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-hydroxygranisetron 40V, Negative-QTOF	splash10-0037-3911000000-aa935fbaa653792d22aa	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-hydroxygranisetron 10V, Positive-QTOF	splash10-004i-0009000000-764f98249dcab2b4ea51	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-hydroxygranisetron 20V, Positive-QTOF	splash10-01t9-0029000000-153ce817265b2495dde8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-hydroxygranisetron 40V, Positive-QTOF	splash10-0ac9-1935000000-08c0f397dc87562c4cc8	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46233635

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

Not Available

Showing metabocard for 7-hydroxygranisetron (HMDB0061062)

MOL for HMDB0061062 (7-hydroxygranisetron)

3D MOL for HMDB0061062 (7-hydroxygranisetron)

3D SDF for HMDB0061062 (7-hydroxygranisetron)

3D-SDF for HMDB0061062 (7-hydroxygranisetron)

PDB for HMDB0061062 (7-hydroxygranisetron)

3D PDB for HMDB0061062 (7-hydroxygranisetron)

SMILES for HMDB0061062 (7-hydroxygranisetron)

INCHI for HMDB0061062 (7-hydroxygranisetron)

Structure for HMDB0061062 (7-hydroxygranisetron)

3D Structure for HMDB0061062 (7-hydroxygranisetron)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra