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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:09:57 UTC

Update Date

2021-09-14 14:58:08 UTC

HMDB ID

HMDB0060966

Secondary Accession Numbers

HMDB60966

Metabolite Identification

Common Name

norzolmitripan

Description

norzolmitripan is a metabolite of zolmitriptan. Zolmitriptan is a selective serotonin receptor agonist of the 1B and 1D subtypes. It is a triptan, used in the acute treatment of migraine attacks with or without aura and cluster headaches. Zolmitriptan is marketed by AstraZeneca with the brand names Zomig, Zomigon (Argentina, Canada & Greece), AscoTop (Germany) and Zomigoro (France). In 2008, Zomig generated nearly $154 million in sales. (Wikipedia)

Structure

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

HMDB0060966
     RDKit          3D
norzolmitripan
 36 38  0  0  0  0  0  0  0  0999 V2000
   -4.2362    1.8045   -1.4346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8538    1.9612   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4639    1.4191    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671   -0.0201   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3156   -0.8984   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7591   -2.1216   -0.7750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4648   -2.0641   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4332   -2.9784   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379   -2.6465    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0978   -1.3375    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071   -0.8772    0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2873   -0.3671   -0.2287 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6241    0.0918    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8270    1.3491   -0.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815    1.8076   -0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027    3.1237   -1.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7139    0.8538   -0.7227 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668   -0.4008    0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090   -0.7478   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2496    1.8953   -1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237    2.2702   -2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8394    3.0369    0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6125    1.4783    0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637    1.9797   -0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281    1.5610    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3277   -0.6551   -0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297   -2.9876   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044   -3.9927   -0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6639   -3.3338    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413   -1.7189    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685   -0.0942    1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839   -1.1126   -0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4529   -0.5637   -0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050    0.2107    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504    3.4382   -1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696    0.6369    0.6967 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 10 18  1  0
 18 19  2  0
 19  4  1  0
 19  7  1  0
 17 12  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  5 26  1  0
  6 27  1  0
  8 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  6
 13 33  1  0
 13 34  1  0
 16 35  1  0
 18 36  1  0
M  END


  Mrv0541 07091309092D          

 19 21  0  0  0  0            999 V2000
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5086    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7280    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.9957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760   -0.3356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5485    0.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3155    0.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  9  1  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  3  1  0  0  0  0
 10  7  2  0  0  0  0
 11  5  1  6  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13  2  1  0  0  0  0
 13 12  2  0  0  0  0
 15  4  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  2  0  0  0  0
 18 14  1  0  0  0  0
 19  8  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060966

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCC1=CNC2=C1C=C(C[C@@H]1COC(O)=N1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N3O2/c15-4-3-10-7-16-13-2-1-9(6-12(10)13)5-11-8-19-14(18)17-11/h1-2,6-7,11,16H,3-5,8,15H2,(H,17,18)/t11-/m1/s1

> <INCHI_KEY>
NKOBWHOGNBPTDO-LLVKDONJSA-N

> <FORMULA>
C14H17N3O2

> <MOLECULAR_WEIGHT>
259.3037

> <EXACT_MASS>
259.132076803

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.82073329446723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-{[3-(2-aminoethyl)-1H-indol-5-yl]methyl}-4,5-dihydro-1,3-oxazol-2-ol

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
0.4182609581734548

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
17.151207817479893

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.185361428620523

> <JCHEM_PKA_STRONGEST_BASIC>
9.745724092320575

> <JCHEM_POLAR_SURFACE_AREA>
83.63000000000001

> <JCHEM_REFRACTIVITY>
73.1605

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-{[3-(2-aminoethyl)-1H-indol-5-yl]methyl}-4,5-dihydro-1,3-oxazol-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060966
     RDKit          3D
norzolmitripan
 36 38  0  0  0  0  0  0  0  0999 V2000
   -4.2362    1.8045   -1.4346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8538    1.9612   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4639    1.4191    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671   -0.0201   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3156   -0.8984   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7591   -2.1216   -0.7750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4648   -2.0641   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4332   -2.9784   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379   -2.6465    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0978   -1.3375    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071   -0.8772    0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2873   -0.3671   -0.2287 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6241    0.0918    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8270    1.3491   -0.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815    1.8076   -0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027    3.1237   -1.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7139    0.8538   -0.7227 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668   -0.4008    0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090   -0.7478   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2496    1.8953   -1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237    2.2702   -2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8394    3.0369    0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6125    1.4783    0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637    1.9797   -0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281    1.5610    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3277   -0.6551   -0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297   -2.9876   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044   -3.9927   -0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6639   -3.3338    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413   -1.7189    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685   -0.0942    1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839   -1.1126   -0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4529   -0.5637   -0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050    0.2107    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504    3.4382   -1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696    0.6369    0.6967 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 10 18  1  0
 18 19  2  0
 19  4  1  0
 19  7  1  0
 17 12  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  5 26  1  0
  6 27  1  0
  8 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  6
 13 33  1  0
 13 34  1  0
 16 35  1  0
 18 36  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       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.340  -2.261   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.283   1.532   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.122   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.559   0.518   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       0.864  -3.725   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       3.322   2.016   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      11.529  -0.626   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0      14.091   0.357   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      11.789   1.852   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1   13                                                       
CONECT    3    4   10                                                       
CONECT    4    3   15                                                       
CONECT    5    9   11                                                       
CONECT    6    9   12                                                       
CONECT    7   10   16                                                       
CONECT    8   11   19                                                       
CONECT    9    1    5    6                                                  
CONECT   10    3    7   12                                                  
CONECT   11    5    8   17                                                  
CONECT   12    6   10   13                                                  
CONECT   13    2   12   16                                                  
CONECT   14   17   18   19                                                  
CONECT   15    4                                                            
CONECT   16    7   13                                                       
CONECT   17   11   14                                                       
CONECT   18   14                                                            
CONECT   19    8   14                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    HMDB0060966
HETATM    1  N1  UNL     1      -4.236   1.804  -1.435  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.854   1.961  -0.055  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.464   1.419   0.175  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.367  -0.020  -0.155  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.316  -0.898  -0.619  1.00  0.00           C  
HETATM    6  N2  UNL     1      -2.759  -2.122  -0.775  1.00  0.00           N  
HETATM    7  C5  UNL     1      -1.465  -2.064  -0.422  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.433  -2.978  -0.378  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.838  -2.647   0.036  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.098  -1.337   0.427  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.407  -0.877   0.883  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.287  -0.367  -0.229  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.624   0.092   0.314  1.00  0.00           C  
HETATM   14  O1  UNL     1       4.827   1.349  -0.316  1.00  0.00           O  
HETATM   15  C12 UNL     1       3.582   1.808  -0.768  1.00  0.00           C  
HETATM   16  O2  UNL     1       3.403   3.124  -1.187  1.00  0.00           O  
HETATM   17  N3  UNL     1       2.714   0.854  -0.723  1.00  0.00           N  
HETATM   18  C13 UNL     1       0.067  -0.401   0.388  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.209  -0.748  -0.031  1.00  0.00           C  
HETATM   20  H1  UNL     1      -5.250   1.895  -1.598  1.00  0.00           H  
HETATM   21  H2  UNL     1      -3.624   2.270  -2.111  1.00  0.00           H  
HETATM   22  H3  UNL     1      -3.839   3.037   0.217  1.00  0.00           H  
HETATM   23  H4  UNL     1      -4.612   1.478   0.571  1.00  0.00           H  
HETATM   24  H5  UNL     1      -1.764   1.980  -0.474  1.00  0.00           H  
HETATM   25  H6  UNL     1      -2.128   1.561   1.221  1.00  0.00           H  
HETATM   26  H7  UNL     1      -4.328  -0.655  -0.824  1.00  0.00           H  
HETATM   27  H8  UNL     1      -3.230  -2.988  -1.111  1.00  0.00           H  
HETATM   28  H9  UNL     1      -0.604  -3.993  -0.673  1.00  0.00           H  
HETATM   29  H10 UNL     1       1.664  -3.334   0.083  1.00  0.00           H  
HETATM   30  H11 UNL     1       2.941  -1.719   1.387  1.00  0.00           H  
HETATM   31  H12 UNL     1       2.268  -0.094   1.645  1.00  0.00           H  
HETATM   32  H13 UNL     1       3.484  -1.113  -0.998  1.00  0.00           H  
HETATM   33  H14 UNL     1       5.453  -0.564  -0.023  1.00  0.00           H  
HETATM   34  H15 UNL     1       4.605   0.211   1.417  1.00  0.00           H  
HETATM   35  H16 UNL     1       3.950   3.438  -1.996  1.00  0.00           H  
HETATM   36  H17 UNL     1       0.270   0.637   0.697  1.00  0.00           H  
CONECT    1    2   20   21
CONECT    2    3   22   23
CONECT    3    4   24   25
CONECT    4    5    5   19
CONECT    5    6   26
CONECT    6    7   27
CONECT    7    8    8   19
CONECT    8    9   28
CONECT    9   10   10   29
CONECT   10   11   18
CONECT   11   12   30   31
CONECT   12   13   17   32
CONECT   13   14   33   34
CONECT   14   15
CONECT   15   16   17   17
CONECT   16   35
CONECT   18   19   19   36
END

HMDB0060966
     RDKit          3D
norzolmitripan
 36 38  0  0  0  0  0  0  0  0999 V2000
   -4.2362    1.8045   -1.4346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8538    1.9612   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4639    1.4191    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671   -0.0201   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3156   -0.8984   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7591   -2.1216   -0.7750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4648   -2.0641   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4332   -2.9784   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379   -2.6465    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0978   -1.3375    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071   -0.8772    0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2873   -0.3671   -0.2287 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6241    0.0918    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8270    1.3491   -0.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815    1.8076   -0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027    3.1237   -1.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7139    0.8538   -0.7227 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668   -0.4008    0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090   -0.7478   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2496    1.8953   -1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237    2.2702   -2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8394    3.0369    0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6125    1.4783    0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637    1.9797   -0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281    1.5610    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3277   -0.6551   -0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297   -2.9876   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044   -3.9927   -0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6639   -3.3338    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413   -1.7189    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685   -0.0942    1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839   -1.1126   -0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4529   -0.5637   -0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050    0.2107    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504    3.4382   -1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696    0.6369    0.6967 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 10 18  1  0
 18 19  2  0
 19  4  1  0
 19  7  1  0
 17 12  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  5 26  1  0
  6 27  1  0
  8 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  6
 13 33  1  0
 13 34  1  0
 16 35  1  0
 18 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₁₇N₃O₂

Average Molecular Weight

259.3037

Monoisotopic Molecular Weight

259.132076803

IUPAC Name

(4R)-4-{[3-(2-aminoethyl)-1H-indol-5-yl]methyl}-4,5-dihydro-1,3-oxazol-2-ol

Traditional Name

(4R)-4-{[3-(2-aminoethyl)-1H-indol-5-yl]methyl}-4,5-dihydro-1,3-oxazol-2-ol

CAS Registry Number

Not Available

SMILES

NCCC1=CNC2=C1C=C(C[C@@H]1COC(O)=N1)C=C2

InChI Identifier

InChI=1S/C14H17N3O2/c15-4-3-10-7-16-13-2-1-9(6-12(10)13)5-11-8-19-14(18)17-11/h1-2,6-7,11,16H,3-5,8,15H2,(H,17,18)/t11-/m1/s1

InChI Key

NKOBWHOGNBPTDO-LLVKDONJSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Tryptamines and derivatives

Direct Parent

Tryptamines and derivatives

Alternative Parents

Substituents

Tryptamine
3-alkylindole
Indole
2-arylethylamine
Aralkylamine
Oxazolidinone
Substituted pyrrole
Benzenoid
Oxazolidine
Pyrrole
Heteroaromatic compound
Carbamic acid ester
Carbonic acid derivative
Oxacycle
Azacycle
Hydrocarbon derivative
Primary amine
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Primary aliphatic amine
Organic nitrogen compound
Carbonyl group
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0060966)
Liver (HMDB: HMDB0060966)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060966)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060966)

Cellular substructure

Cytoplasm (HMDB: HMDB0060966)

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	0.14 g/L	ALOGPS
logP	1.18	ALOGPS
logP	0.42	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	8.19	ChemAxon
pKa (Strongest Basic)	9.75	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	83.63 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	73.16 m³·mol⁻¹	ChemAxon
Polarizability	27.82 Å³	ChemAxon
Number of Rings	3	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]+	159.754	31661259
DarkChem	[M-H]-	159.446	31661259
DeepCCS	[M+H]+	162.085	30932474
DeepCCS	[M-H]-	159.727	30932474
DeepCCS	[M-2H]-	192.613	30932474
DeepCCS	[M+Na]+	168.179	30932474
AllCCS	[M+H]+	161.7	32859911
AllCCS	[M+H-H2O]+	158.0	32859911
AllCCS	[M+NH4]+	165.2	32859911
AllCCS	[M+Na]+	166.2	32859911
AllCCS	[M-H]-	165.3	32859911
AllCCS	[M+Na-2H]-	165.1	32859911
AllCCS	[M+HCOO]-	164.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
norzolmitripan	NCCC1=CNC2=C1C=C(C[C@@H]1COC(O)=N1)C=C2	3781.1	Standard polar	33892256
norzolmitripan	NCCC1=CNC2=C1C=C(C[C@@H]1COC(O)=N1)C=C2	2619.4	Standard non polar	33892256
norzolmitripan	NCCC1=CNC2=C1C=C(C[C@@H]1COC(O)=N1)C=C2	2836.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
norzolmitripan,1TMS,isomer #1	C[Si](C)(C)OC1=N[C@H](CC2=CC=C3[NH]C=C(CCN)C3=C2)CO1	2694.9	Semi standard non polar	33892256
norzolmitripan,1TMS,isomer #2	C[Si](C)(C)NCCC1=C[NH]C2=CC=C(C[C@@H]3COC(O)=N3)C=C12	2815.9	Semi standard non polar	33892256
norzolmitripan,1TMS,isomer #3	C[Si](C)(C)N1C=C(CCN)C2=CC(C[C@@H]3COC(O)=N3)=CC=C21	2761.7	Semi standard non polar	33892256
norzolmitripan,2TMS,isomer #1	C[Si](C)(C)NCCC1=C[NH]C2=CC=C(C[C@@H]3COC(O[Si](C)(C)C)=N3)C=C12	2729.2	Semi standard non polar	33892256
norzolmitripan,2TMS,isomer #1	C[Si](C)(C)NCCC1=C[NH]C2=CC=C(C[C@@H]3COC(O[Si](C)(C)C)=N3)C=C12	2802.6	Standard non polar	33892256
norzolmitripan,2TMS,isomer #1	C[Si](C)(C)NCCC1=C[NH]C2=CC=C(C[C@@H]3COC(O[Si](C)(C)C)=N3)C=C12	3908.1	Standard polar	33892256
norzolmitripan,2TMS,isomer #2	C[Si](C)(C)OC1=N[C@H](CC2=CC=C3C(=C2)C(CCN)=CN3[Si](C)(C)C)CO1	2708.2	Semi standard non polar	33892256
norzolmitripan,2TMS,isomer #2	C[Si](C)(C)OC1=N[C@H](CC2=CC=C3C(=C2)C(CCN)=CN3[Si](C)(C)C)CO1	2613.0	Standard non polar	33892256
norzolmitripan,2TMS,isomer #2	C[Si](C)(C)OC1=N[C@H](CC2=CC=C3C(=C2)C(CCN)=CN3[Si](C)(C)C)CO1	3885.3	Standard polar	33892256
norzolmitripan,2TMS,isomer #3	C[Si](C)(C)N(CCC1=C[NH]C2=CC=C(C[C@@H]3COC(O)=N3)C=C12)[Si](C)(C)C	2937.4	Semi standard non polar	33892256
norzolmitripan,2TMS,isomer #3	C[Si](C)(C)N(CCC1=C[NH]C2=CC=C(C[C@@H]3COC(O)=N3)C=C12)[Si](C)(C)C	2863.3	Standard non polar	33892256
norzolmitripan,2TMS,isomer #3	C[Si](C)(C)N(CCC1=C[NH]C2=CC=C(C[C@@H]3COC(O)=N3)C=C12)[Si](C)(C)C	3958.2	Standard polar	33892256
norzolmitripan,2TMS,isomer #4	C[Si](C)(C)NCCC1=CN([Si](C)(C)C)C2=CC=C(C[C@@H]3COC(O)=N3)C=C12	2826.2	Semi standard non polar	33892256
norzolmitripan,2TMS,isomer #4	C[Si](C)(C)NCCC1=CN([Si](C)(C)C)C2=CC=C(C[C@@H]3COC(O)=N3)C=C12	2757.2	Standard non polar	33892256
norzolmitripan,2TMS,isomer #4	C[Si](C)(C)NCCC1=CN([Si](C)(C)C)C2=CC=C(C[C@@H]3COC(O)=N3)C=C12	3821.2	Standard polar	33892256
norzolmitripan,3TMS,isomer #1	C[Si](C)(C)OC1=N[C@H](CC2=CC=C3[NH]C=C(CCN([Si](C)(C)C)[Si](C)(C)C)C3=C2)CO1	2900.8	Semi standard non polar	33892256
norzolmitripan,3TMS,isomer #1	C[Si](C)(C)OC1=N[C@H](CC2=CC=C3[NH]C=C(CCN([Si](C)(C)C)[Si](C)(C)C)C3=C2)CO1	2898.1	Standard non polar	33892256
norzolmitripan,3TMS,isomer #1	C[Si](C)(C)OC1=N[C@H](CC2=CC=C3[NH]C=C(CCN([Si](C)(C)C)[Si](C)(C)C)C3=C2)CO1	3725.2	Standard polar	33892256
norzolmitripan,3TMS,isomer #2	C[Si](C)(C)NCCC1=CN([Si](C)(C)C)C2=CC=C(C[C@@H]3COC(O[Si](C)(C)C)=N3)C=C12	2745.8	Semi standard non polar	33892256
norzolmitripan,3TMS,isomer #2	C[Si](C)(C)NCCC1=CN([Si](C)(C)C)C2=CC=C(C[C@@H]3COC(O[Si](C)(C)C)=N3)C=C12	2782.6	Standard non polar	33892256
norzolmitripan,3TMS,isomer #2	C[Si](C)(C)NCCC1=CN([Si](C)(C)C)C2=CC=C(C[C@@H]3COC(O[Si](C)(C)C)=N3)C=C12	3611.9	Standard polar	33892256
norzolmitripan,3TMS,isomer #3	C[Si](C)(C)N(CCC1=CN([Si](C)(C)C)C2=CC=C(C[C@@H]3COC(O)=N3)C=C12)[Si](C)(C)C	2945.3	Semi standard non polar	33892256
norzolmitripan,3TMS,isomer #3	C[Si](C)(C)N(CCC1=CN([Si](C)(C)C)C2=CC=C(C[C@@H]3COC(O)=N3)C=C12)[Si](C)(C)C	2926.4	Standard non polar	33892256
norzolmitripan,3TMS,isomer #3	C[Si](C)(C)N(CCC1=CN([Si](C)(C)C)C2=CC=C(C[C@@H]3COC(O)=N3)C=C12)[Si](C)(C)C	3656.8	Standard polar	33892256
norzolmitripan,4TMS,isomer #1	C[Si](C)(C)OC1=N[C@H](CC2=CC=C3C(=C2)C(CCN([Si](C)(C)C)[Si](C)(C)C)=CN3[Si](C)(C)C)CO1	2918.2	Semi standard non polar	33892256
norzolmitripan,4TMS,isomer #1	C[Si](C)(C)OC1=N[C@H](CC2=CC=C3C(=C2)C(CCN([Si](C)(C)C)[Si](C)(C)C)=CN3[Si](C)(C)C)CO1	2888.9	Standard non polar	33892256
norzolmitripan,4TMS,isomer #1	C[Si](C)(C)OC1=N[C@H](CC2=CC=C3C(=C2)C(CCN([Si](C)(C)C)[Si](C)(C)C)=CN3[Si](C)(C)C)CO1	3474.1	Standard polar	33892256
norzolmitripan,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=N[C@H](CC2=CC=C3[NH]C=C(CCN)C3=C2)CO1	2916.3	Semi standard non polar	33892256
norzolmitripan,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCC1=C[NH]C2=CC=C(C[C@@H]3COC(O)=N3)C=C12	3063.0	Semi standard non polar	33892256
norzolmitripan,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C=C(CCN)C2=CC(C[C@@H]3COC(O)=N3)=CC=C21	2991.2	Semi standard non polar	33892256
norzolmitripan,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC1=C[NH]C2=CC=C(C[C@@H]3COC(O[Si](C)(C)C(C)(C)C)=N3)C=C12	3190.2	Semi standard non polar	33892256
norzolmitripan,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC1=C[NH]C2=CC=C(C[C@@H]3COC(O[Si](C)(C)C(C)(C)C)=N3)C=C12	3145.9	Standard non polar	33892256
norzolmitripan,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC1=C[NH]C2=CC=C(C[C@@H]3COC(O[Si](C)(C)C(C)(C)C)=N3)C=C12	3856.8	Standard polar	33892256
norzolmitripan,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=N[C@H](CC2=CC=C3C(=C2)C(CCN)=CN3[Si](C)(C)C(C)(C)C)CO1	3103.4	Semi standard non polar	33892256
norzolmitripan,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=N[C@H](CC2=CC=C3C(=C2)C(CCN)=CN3[Si](C)(C)C(C)(C)C)CO1	2945.8	Standard non polar	33892256
norzolmitripan,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=N[C@H](CC2=CC=C3C(=C2)C(CCN)=CN3[Si](C)(C)C(C)(C)C)CO1	3816.2	Standard polar	33892256
norzolmitripan,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCC1=C[NH]C2=CC=C(C[C@@H]3COC(O)=N3)C=C12)[Si](C)(C)C(C)(C)C	3349.9	Semi standard non polar	33892256
norzolmitripan,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCC1=C[NH]C2=CC=C(C[C@@H]3COC(O)=N3)C=C12)[Si](C)(C)C(C)(C)C	3274.2	Standard non polar	33892256
norzolmitripan,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCC1=C[NH]C2=CC=C(C[C@@H]3COC(O)=N3)C=C12)[Si](C)(C)C(C)(C)C	3947.8	Standard polar	33892256
norzolmitripan,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C[C@@H]3COC(O)=N3)C=C12	3244.2	Semi standard non polar	33892256
norzolmitripan,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C[C@@H]3COC(O)=N3)C=C12	3170.7	Standard non polar	33892256
norzolmitripan,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C[C@@H]3COC(O)=N3)C=C12	3836.8	Standard polar	33892256
norzolmitripan,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=N[C@H](CC2=CC=C3[NH]C=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C2)CO1	3529.5	Semi standard non polar	33892256
norzolmitripan,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=N[C@H](CC2=CC=C3[NH]C=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C2)CO1	3434.7	Standard non polar	33892256
norzolmitripan,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=N[C@H](CC2=CC=C3[NH]C=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C2)CO1	3748.2	Standard polar	33892256
norzolmitripan,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C[C@@H]3COC(O[Si](C)(C)C(C)(C)C)=N3)C=C12	3327.1	Semi standard non polar	33892256
norzolmitripan,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C[C@@H]3COC(O[Si](C)(C)C(C)(C)C)=N3)C=C12	3278.7	Standard non polar	33892256
norzolmitripan,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C[C@@H]3COC(O[Si](C)(C)C(C)(C)C)=N3)C=C12	3674.5	Standard polar	33892256
norzolmitripan,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C[C@@H]3COC(O)=N3)C=C12)[Si](C)(C)C(C)(C)C	3523.5	Semi standard non polar	33892256
norzolmitripan,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C[C@@H]3COC(O)=N3)C=C12)[Si](C)(C)C(C)(C)C	3506.6	Standard non polar	33892256
norzolmitripan,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C[C@@H]3COC(O)=N3)C=C12)[Si](C)(C)C(C)(C)C	3743.0	Standard polar	33892256
norzolmitripan,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=N[C@H](CC2=CC=C3C(=C2)C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CN3[Si](C)(C)C(C)(C)C)CO1	3666.1	Semi standard non polar	33892256
norzolmitripan,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=N[C@H](CC2=CC=C3C(=C2)C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CN3[Si](C)(C)C(C)(C)C)CO1	3515.3	Standard non polar	33892256
norzolmitripan,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=N[C@H](CC2=CC=C3C(=C2)C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CN3[Si](C)(C)C(C)(C)C)CO1	3621.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - norzolmitripan GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9670000000-b46d1cb9545503a68a76	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - norzolmitripan GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9822000000-912b335bc79ca9e71c04	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - norzolmitripan 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 - norzolmitripan 10V, Positive-QTOF	splash10-03dl-0190000000-f0c3496e83a1e884833b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - norzolmitripan 20V, Positive-QTOF	splash10-0006-1590000000-f40c9b24f4d9a49d2a02	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - norzolmitripan 40V, Positive-QTOF	splash10-0596-1900000000-4e0842b14513a04da8cb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - norzolmitripan 10V, Negative-QTOF	splash10-0a4i-1090000000-1a5f1628882a3152b57f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - norzolmitripan 20V, Negative-QTOF	splash10-0006-9070000000-b24fbcc37e744bd33949	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - norzolmitripan 40V, Negative-QTOF	splash10-0006-9300000000-67dbb5bebc1433eb5866	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - norzolmitripan 10V, Positive-QTOF	splash10-03di-0190000000-7ca1248285dd5e571a83	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - norzolmitripan 20V, Positive-QTOF	splash10-052f-0950000000-1be5ba0e3113fed120f9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - norzolmitripan 40V, Positive-QTOF	splash10-0zfv-0900000000-19aaec2fa6c1cca7d01b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - norzolmitripan 10V, Negative-QTOF	splash10-0a4i-0090000000-4a99fa21ccf79d82779a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - norzolmitripan 20V, Negative-QTOF	splash10-0a4i-2190000000-2783e2c3a2f3f2e419d4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - norzolmitripan 40V, Negative-QTOF	splash10-0006-6940000000-e1f27cfa030cda438aec	2021-09-24	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

29978255

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 norzolmitripan (HMDB0060966)

MOL for HMDB0060966 (norzolmitripan)

3D MOL for HMDB0060966 (norzolmitripan)

3D SDF for HMDB0060966 (norzolmitripan)

3D-SDF for HMDB0060966 (norzolmitripan)

PDB for HMDB0060966 (norzolmitripan)

3D PDB for HMDB0060966 (norzolmitripan)

SMILES for HMDB0060966 (norzolmitripan)

INCHI for HMDB0060966 (norzolmitripan)

Structure for HMDB0060966 (norzolmitripan)

3D Structure for HMDB0060966 (norzolmitripan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra