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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:15:49 UTC

Update Date

2021-09-26 22:56:50 UTC

HMDB ID

HMDB0247255

Secondary Accession Numbers

None

Metabolite Identification

Common Name

7-Hydroxy granisetron

Description

7-Hydroxy granisetron 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. Based on a literature review very few articles have been published on 7-Hydroxy granisetron. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7-hydroxy granisetron is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7-Hydroxy granisetron 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

HMDB0247255
     RDKit          3D
7-Hydroxy granisetron
 48 51  0  0  0  0  0  0  0  0999 V2000
    4.6152   -0.3126   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6664   -0.0922   -0.6965 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5887   -1.0118    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377   -0.4587    1.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081    0.7822    1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2816    1.8493    0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3038    1.2476   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517    1.1960    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845   -0.1633    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   -0.0983    0.5698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403   -0.2679   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504   -0.4786   -1.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145   -0.2032    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331    0.0111    1.4609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2555   -0.0008    1.5157 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0606    0.1949    2.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7718   -0.2263    0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0606   -0.3310   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1372   -0.1946    0.6757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2765   -0.5692   -1.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1994   -0.6983   -2.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354   -0.5895   -1.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6702   -0.3510   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384   -1.1993    0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673   -0.9906   -2.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430    0.5920   -2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5369   -0.8698   -1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0314   -1.9809    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525   -0.2381    2.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0709   -1.2073    1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    1.1965    2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9482    0.5398    0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7527    2.5033    1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9642    2.5080    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1903    1.8111   -1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0721    1.2798    1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2838    2.0123   -0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587   -0.3530   -1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193    0.0747    1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9677   -0.4140    2.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2769    1.3002    2.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4191   -0.0037    3.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0626   -0.2752    0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2944   -0.6566   -1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3214   -0.8831   -3.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576   -0.6896   -2.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7835   -2.2168    0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907   -1.0736    1.8724 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  1  0
 11 12  2  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  0
  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  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 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


  Mrv1652309112102162D          

 24 27  0  0  0  0            999 V2000
   -2.5442    3.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8767    2.9917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683    3.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041    3.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1265    3.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7539    3.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186    2.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2828    1.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8330    2.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 N   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
    0.1536    1.3672    0.0000 O   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 N   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
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 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
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247255

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1N=C(C(=O)NC2CC3CCCC(C2)N3C)C2=C1C(O)=CC=C2

> <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)

> <INCHI_KEY>
AJEBHUMZPBDLQF-UHFFFAOYSA-N

> <FORMULA>
C18H24N4O2

> <MOLECULAR_WEIGHT>
328.416

> <EXACT_MASS>
328.189926029

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
35.81277609093418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-1-methyl-N-{9-methyl-9-azabicyclo[3.3.1]nonan-3-yl}-1H-indazole-3-carboxamide

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
1.0235047058577325

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.472729795492405

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.370073645386613

> <JCHEM_PKA_STRONGEST_BASIC>
8.7430765101354

> <JCHEM_POLAR_SURFACE_AREA>
70.39

> <JCHEM_REFRACTIVITY>
103.8066

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-1-methyl-N-{9-methyl-9-azabicyclo[3.3.1]nonan-3-yl}indazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247255
     RDKit          3D
7-Hydroxy granisetron
 48 51  0  0  0  0  0  0  0  0999 V2000
    4.6152   -0.3126   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6664   -0.0922   -0.6965 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5887   -1.0118    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377   -0.4587    1.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081    0.7822    1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2816    1.8493    0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3038    1.2476   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517    1.1960    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845   -0.1633    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   -0.0983    0.5698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403   -0.2679   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504   -0.4786   -1.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145   -0.2032    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331    0.0111    1.4609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2555   -0.0008    1.5157 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0606    0.1949    2.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7718   -0.2263    0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0606   -0.3310   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1372   -0.1946    0.6757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2765   -0.5692   -1.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1994   -0.6983   -2.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354   -0.5895   -1.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6702   -0.3510   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384   -1.1993    0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673   -0.9906   -2.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430    0.5920   -2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5369   -0.8698   -1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0314   -1.9809    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525   -0.2381    2.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0709   -1.2073    1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    1.1965    2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9482    0.5398    0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7527    2.5033    1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9642    2.5080    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1903    1.8111   -1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0721    1.2798    1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2838    2.0123   -0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587   -0.3530   -1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193    0.0747    1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9677   -0.4140    2.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2769    1.3002    2.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4191   -0.0037    3.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0626   -0.2752    0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2944   -0.6566   -1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3214   -0.8831   -3.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576   -0.6896   -2.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7835   -2.2168    0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907   -1.0736    1.8724 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  1  0
 11 12  2  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  0
  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  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 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                                 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      -4.749   6.490   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -3.503   5.585   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.434   5.728   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.434   6.899   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.970   7.020   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.141   6.020   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.261   4.484   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.261   3.313   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.726   3.192   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.555   4.193   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -2.250   1.728   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.287   2.552   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -1.173  -1.303   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.530  -4.383   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    3                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   14   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22                                                            
CONECT   24   16                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0247255
HETATM    1  C1  UNL     1       4.615  -0.313  -1.697  1.00  0.00           C  
HETATM    2  N1  UNL     1       3.666  -0.092  -0.697  1.00  0.00           N  
HETATM    3  C2  UNL     1       3.589  -1.012   0.375  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.338  -0.459   1.569  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.108   0.782   1.226  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.282   1.849   0.578  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.304   1.248  -0.400  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.952   1.196   0.326  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.284  -0.163   0.076  1.00  0.00           C  
HETATM   10  N2  UNL     1      -0.040  -0.098   0.570  1.00  0.00           N  
HETATM   11  C9  UNL     1      -1.140  -0.268  -0.297  1.00  0.00           C  
HETATM   12  O1  UNL     1      -0.950  -0.479  -1.518  1.00  0.00           O  
HETATM   13  C10 UNL     1      -2.515  -0.203   0.199  1.00  0.00           C  
HETATM   14  N3  UNL     1      -2.933   0.011   1.461  1.00  0.00           N  
HETATM   15  N4  UNL     1      -4.255  -0.001   1.516  1.00  0.00           N  
HETATM   16  C11 UNL     1      -5.061   0.195   2.707  1.00  0.00           C  
HETATM   17  C12 UNL     1      -4.772  -0.226   0.276  1.00  0.00           C  
HETATM   18  C13 UNL     1      -6.061  -0.331  -0.203  1.00  0.00           C  
HETATM   19  O2  UNL     1      -7.137  -0.195   0.676  1.00  0.00           O  
HETATM   20  C14 UNL     1      -6.277  -0.569  -1.542  1.00  0.00           C  
HETATM   21  C15 UNL     1      -5.199  -0.698  -2.379  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.935  -0.590  -1.875  1.00  0.00           C  
HETATM   23  C17 UNL     1      -3.670  -0.351  -0.538  1.00  0.00           C  
HETATM   24  C18 UNL     1       2.138  -1.199   0.774  1.00  0.00           C  
HETATM   25  H1  UNL     1       4.167  -0.991  -2.482  1.00  0.00           H  
HETATM   26  H2  UNL     1       4.943   0.592  -2.220  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.537  -0.870  -1.363  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.031  -1.981   0.040  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.652  -0.238   2.411  1.00  0.00           H  
HETATM   30  H6  UNL     1       5.071  -1.207   1.942  1.00  0.00           H  
HETATM   31  H7  UNL     1       5.543   1.197   2.145  1.00  0.00           H  
HETATM   32  H8  UNL     1       5.948   0.540   0.536  1.00  0.00           H  
HETATM   33  H9  UNL     1       3.753   2.503   1.329  1.00  0.00           H  
HETATM   34  H10 UNL     1       4.964   2.508   0.002  1.00  0.00           H  
HETATM   35  H11 UNL     1       3.190   1.811  -1.326  1.00  0.00           H  
HETATM   36  H12 UNL     1       2.072   1.280   1.410  1.00  0.00           H  
HETATM   37  H13 UNL     1       1.284   2.012  -0.009  1.00  0.00           H  
HETATM   38  H14 UNL     1       1.359  -0.353  -1.014  1.00  0.00           H  
HETATM   39  H15 UNL     1      -0.219   0.075   1.574  1.00  0.00           H  
HETATM   40  H16 UNL     1      -5.968  -0.414   2.694  1.00  0.00           H  
HETATM   41  H17 UNL     1      -5.277   1.300   2.748  1.00  0.00           H  
HETATM   42  H18 UNL     1      -4.419  -0.004   3.592  1.00  0.00           H  
HETATM   43  H19 UNL     1      -8.063  -0.275   0.301  1.00  0.00           H  
HETATM   44  H20 UNL     1      -7.294  -0.657  -1.947  1.00  0.00           H  
HETATM   45  H21 UNL     1      -5.321  -0.883  -3.423  1.00  0.00           H  
HETATM   46  H22 UNL     1      -3.058  -0.690  -2.528  1.00  0.00           H  
HETATM   47  H23 UNL     1       1.783  -2.217   0.485  1.00  0.00           H  
HETATM   48  H24 UNL     1       1.991  -1.074   1.872  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   39
CONECT   11   12   12   13
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

HMDB0247255
     RDKit          3D
7-Hydroxy granisetron
 48 51  0  0  0  0  0  0  0  0999 V2000
    4.6152   -0.3126   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6664   -0.0922   -0.6965 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5887   -1.0118    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377   -0.4587    1.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081    0.7822    1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2816    1.8493    0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3038    1.2476   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517    1.1960    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845   -0.1633    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   -0.0983    0.5698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403   -0.2679   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504   -0.4786   -1.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145   -0.2032    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331    0.0111    1.4609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2555   -0.0008    1.5157 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0606    0.1949    2.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7718   -0.2263    0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0606   -0.3310   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1372   -0.1946    0.6757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2765   -0.5692   -1.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1994   -0.6983   -2.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354   -0.5895   -1.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6702   -0.3510   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384   -1.1993    0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673   -0.9906   -2.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430    0.5920   -2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5369   -0.8698   -1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0314   -1.9809    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525   -0.2381    2.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0709   -1.2073    1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    1.1965    2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9482    0.5398    0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7527    2.5033    1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9642    2.5080    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1903    1.8111   -1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0721    1.2798    1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2838    2.0123   -0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587   -0.3530   -1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193    0.0747    1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9677   -0.4140    2.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2769    1.3002    2.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4191   -0.0037    3.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0626   -0.2752    0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2944   -0.6566   -1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3214   -0.8831   -3.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576   -0.6896   -2.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7835   -2.2168    0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907   -1.0736    1.8724 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  1  0
 11 12  2  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  0
  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  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 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-{9-methyl-9-azabicyclo[3.3.1]nonan-3-yl}-1H-indazole-3-carboximidate	HMDB
7-Hydroxy-1-methyl-N-(endo-9-methyl-9-azabicyclo(3.3.1)non-3-yl)-1H-indazole-3-carboxamide	HMDB

Chemical Formula

C₁₈H₂₄N₄O₂

Average Molecular Weight

328.416

Monoisotopic Molecular Weight

328.189926029

IUPAC Name

7-hydroxy-1-methyl-N-{9-methyl-9-azabicyclo[3.3.1]nonan-3-yl}-1H-indazole-3-carboxamide

Traditional Name

7-hydroxy-1-methyl-N-{9-methyl-9-azabicyclo[3.3.1]nonan-3-yl}indazole-3-carboxamide

CAS Registry Number

Not Available

SMILES

CN1N=C(C(=O)NC2CC3CCCC(C2)N3C)C2=C1C(O)=CC=C2

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)

InChI Key

AJEBHUMZPBDLQF-UHFFFAOYSA-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
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Piperidine
Benzenoid
Azole
Pyrazole
Heteroaromatic compound
Amino acid or derivatives
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Amine
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen 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)

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	2.34	ALOGPS
logP	1.02	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	9.37	ChemAxon
pKa (Strongest Basic)	8.74	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70.39 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	103.81 m³·mol⁻¹	ChemAxon
Polarizability	35.81 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]+	175.626	30932474
DeepCCS	[M-H]-	173.268	30932474
DeepCCS	[M-2H]-	206.698	30932474
DeepCCS	[M+Na]+	181.971	30932474
AllCCS	[M+H]+	181.6	32859911
AllCCS	[M+H-H2O]+	178.7	32859911
AllCCS	[M+NH4]+	184.3	32859911
AllCCS	[M+Na]+	185.0	32859911
AllCCS	[M-H]-	179.8	32859911
AllCCS	[M+Na-2H]-	179.7	32859911
AllCCS	[M+HCOO]-	179.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.4868 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.74 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1536.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	199.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	150.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	170.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	90.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	273.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	334.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	517.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	796.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	358.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1070.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	193.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	284.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	626.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	503.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	138.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-Hydroxy granisetron	CN1N=C(C(=O)NC2CC3CCCC(C2)N3C)C2=C1C(O)=CC=C2	3222.9	Standard polar	33892256
7-Hydroxy granisetron	CN1N=C(C(=O)NC2CC3CCCC(C2)N3C)C2=C1C(O)=CC=C2	2971.9	Standard non polar	33892256
7-Hydroxy granisetron	CN1N=C(C(=O)NC2CC3CCCC(C2)N3C)C2=C1C(O)=CC=C2	3111.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-Hydroxy granisetron,2TMS,isomer #1	CN1C2CCCC1CC(N(C(=O)C1=NN(C)C3=C(O[Si](C)(C)C)C=CC=C13)[Si](C)(C)C)C2	2925.2	Semi standard non polar	33892256
7-Hydroxy granisetron,2TMS,isomer #1	CN1C2CCCC1CC(N(C(=O)C1=NN(C)C3=C(O[Si](C)(C)C)C=CC=C13)[Si](C)(C)C)C2	2878.8	Standard non polar	33892256
7-Hydroxy granisetron,2TMS,isomer #1	CN1C2CCCC1CC(N(C(=O)C1=NN(C)C3=C(O[Si](C)(C)C)C=CC=C13)[Si](C)(C)C)C2	3802.5	Standard polar	33892256
7-Hydroxy granisetron,2TBDMS,isomer #1	CN1C2CCCC1CC(N(C(=O)C1=NN(C)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C13)[Si](C)(C)C(C)(C)C)C2	3310.6	Semi standard non polar	33892256
7-Hydroxy granisetron,2TBDMS,isomer #1	CN1C2CCCC1CC(N(C(=O)C1=NN(C)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C13)[Si](C)(C)C(C)(C)C)C2	3311.1	Standard non polar	33892256
7-Hydroxy granisetron,2TBDMS,isomer #1	CN1C2CCCC1CC(N(C(=O)C1=NN(C)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C13)[Si](C)(C)C(C)(C)C)C2	3911.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy granisetron GC-MS (Non-derivatized) - 70eV, Positive	splash10-03ka-4923000000-40e342702ea5e30f6d92	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy granisetron GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy granisetron GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy granisetron GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy granisetron GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy granisetron GC-MS (TBDMS_1_2) - 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 - 7-Hydroxy granisetron 10V, Positive-QTOF	splash10-004i-0009000000-764f98249dcab2b4ea51	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy granisetron 20V, Positive-QTOF	splash10-004i-0009000000-f852830f17610df19ea7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy granisetron 40V, Positive-QTOF	splash10-00di-1911000000-412228c9494ea5ac1015	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy granisetron 10V, Negative-QTOF	splash10-004i-0009000000-e9f7bb9e953058a9c7e6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy granisetron 20V, Negative-QTOF	splash10-004i-1119000000-f53512af11e8c6ca0e0b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy granisetron 40V, Negative-QTOF	splash10-00l7-5911000000-1cd6a860621893d978ec	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

7994572

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9818823

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 7-Hydroxy granisetron (HMDB0247255)

MOL for HMDB0247255 (7-Hydroxy granisetron)

3D MOL for HMDB0247255 (7-Hydroxy granisetron)

3D SDF for HMDB0247255 (7-Hydroxy granisetron)

3D-SDF for HMDB0247255 (7-Hydroxy granisetron)

PDB for HMDB0247255 (7-Hydroxy granisetron)

3D PDB for HMDB0247255 (7-Hydroxy granisetron)

SMILES for HMDB0247255 (7-Hydroxy granisetron)

INCHI for HMDB0247255 (7-Hydroxy granisetron)

Structure for HMDB0247255 (7-Hydroxy granisetron)

3D Structure for HMDB0247255 (7-Hydroxy granisetron)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra