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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:56:17 UTC

Update Date

2022-03-07 02:57:15 UTC

HMDB ID

HMDB0042054

Secondary Accession Numbers

HMDB42054

Metabolite Identification

Common Name

Tripamide

Description

Tripamide belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Tripamide is a moderately basic compound (based on its pKa).

Structure

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


  Mrv0541 09131211562D          

 28 31  0  0  0  0            999 V2000
    0.1351   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036   -3.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9497   -3.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8134   -1.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419   -2.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115   -1.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1354   -2.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -2.0402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9932   -1.2941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6277   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5595   -2.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3893   -2.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3738   -3.4991    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9154   -1.3846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   -2.5610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9653   -2.2089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3212   -1.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7076   -2.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673   -1.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2374   -1.8547    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094   -2.4949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326   -0.1471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671   -2.7154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016   -0.4959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  9  1  1  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  1  0  0  0  0
 11  3  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  4  1  0  0  0  0
 15  6  1  0  0  0  0
 15 14  2  0  0  0  0
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
 19 16  2  0  0  0  0
 20  7  1  0  0  0  0
 20  8  1  0  0  0  0
 19 20  1  4  0  0  0
 21 16  1  0  0  0  0
 24 15  1  0  0  0  0
 24 18  1  0  0  0  0
 24 22  2  0  0  0  0
 24 23  2  0  0  0  0
  9 25  1  1  0  0  0
 26 10  1  0  0  0  0
 12 27  1  6  0  0  0
 13 28  1  6  0  0  0
M  END

HMDB0042054
     RDKit          3D
Tripamide
 44 47  0  0  0  0  0  0  0  0999 V2000
    6.8926   -0.0108    1.6324 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7906    1.1275    0.9463 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.9435    1.6861    2.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6284    2.1937    0.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    0.3487   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108    0.3369   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937   -0.2699   -1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448   -0.2926   -0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3849   -0.9143   -1.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6369    0.2792    0.2036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355    0.3071    0.4406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4412   -0.0429    1.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7554   -0.6182    1.2515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9260    0.0050    1.9735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1485   -0.7886    1.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2640   -0.5747    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247    0.4634   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1580    1.2462    1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8884   -0.2147   -0.2166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7458    0.7035   -0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040   -0.8587   -2.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5708   -0.8516   -2.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3782   -0.2450   -1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1163   -0.1858   -1.4860 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8568    0.1192    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5375   -0.9738    1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9418    0.7983    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4201   -0.5734   -2.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296    0.8253    2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8678   -0.8440    2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8348   -1.7017    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661    0.2382    3.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0267   -0.2644    2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0965   -1.8428    1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2726   -0.3162   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9271   -1.5430   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4493    1.0738   -1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1346    1.6897    1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3131    1.9305    1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8703   -1.0985   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345    0.5339   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040    1.7790   -0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768   -1.3417   -2.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0073   -1.3176   -3.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23  5  1  0
 20 11  1  0
 19 13  1  0
 18 14  1  0
  1 25  1  0
  1 26  1  0
  6 27  1  0
  9 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  6
 14 32  1  1
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  6
 20 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
M  END


  Mrv0541 09131211562D          

 28 31  0  0  0  0            999 V2000
    0.1351   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036   -3.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9497   -3.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8134   -1.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419   -2.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115   -1.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1354   -2.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -2.0402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9932   -1.2941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6277   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5595   -2.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3893   -2.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3738   -3.4991    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9154   -1.3846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   -2.5610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9653   -2.2089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3212   -1.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7076   -2.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673   -1.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2374   -1.8547    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094   -2.4949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326   -0.1471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671   -2.7154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016   -0.4959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  9  1  1  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  1  0  0  0  0
 11  3  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  4  1  0  0  0  0
 15  6  1  0  0  0  0
 15 14  2  0  0  0  0
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
 19 16  2  0  0  0  0
 20  7  1  0  0  0  0
 20  8  1  0  0  0  0
 19 20  1  4  0  0  0
 21 16  1  0  0  0  0
 24 15  1  0  0  0  0
 24 18  1  0  0  0  0
 24 22  2  0  0  0  0
 24 23  2  0  0  0  0
  9 25  1  1  0  0  0
 26 10  1  0  0  0  0
 12 27  1  6  0  0  0
 13 28  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0042054

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C12CC[C@]([H])(C1)[C@]1([H])CN(C[C@]21[H])N=C(O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H20ClN3O3S/c17-14-4-3-11(6-15(14)24(18,22)23)16(21)19-20-7-12-9-1-2-10(5-9)13(12)8-20/h3-4,6,9-10,12-13H,1-2,5,7-8H2,(H,19,21)(H2,18,22,23)/t9-,10?,12+,13-/m1/s1

> <INCHI_KEY>
UHLOVGKIEARANS-HHPMFDKESA-N

> <FORMULA>
C16H20ClN3O3S

> <MOLECULAR_WEIGHT>
369.866

> <EXACT_MASS>
369.091389918

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.85747784675548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1R,2S,6R)-4-azatricyclo[5.2.1.0²,⁶]decan-4-yl]-4-chloro-3-sulfamoylbenzene-1-carboximidic acid

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
1.9497583120000006

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.203735576875077

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.127064193515377

> <JCHEM_PKA_STRONGEST_BASIC>
1.586817785494647

> <JCHEM_POLAR_SURFACE_AREA>
95.98999999999998

> <JCHEM_REFRACTIVITY>
92.29219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1R,2S,6R)-4-azatricyclo[5.2.1.0²,⁶]decan-4-yl]-4-chloro-3-sulfamoylbenzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0042054
     RDKit          3D
Tripamide
 44 47  0  0  0  0  0  0  0  0999 V2000
    6.8926   -0.0108    1.6324 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7906    1.1275    0.9463 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.9435    1.6861    2.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6284    2.1937    0.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    0.3487   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108    0.3369   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937   -0.2699   -1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448   -0.2926   -0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3849   -0.9143   -1.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6369    0.2792    0.2036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355    0.3071    0.4406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4412   -0.0429    1.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7554   -0.6182    1.2515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9260    0.0050    1.9735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1485   -0.7886    1.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2640   -0.5747    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247    0.4634   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1580    1.2462    1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8884   -0.2147   -0.2166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7458    0.7035   -0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040   -0.8587   -2.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5708   -0.8516   -2.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3782   -0.2450   -1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1163   -0.1858   -1.4860 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8568    0.1192    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5375   -0.9738    1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9418    0.7983    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4201   -0.5734   -2.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296    0.8253    2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8678   -0.8440    2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8348   -1.7017    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661    0.2382    3.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0267   -0.2644    2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0965   -1.8428    1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2726   -0.3162   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9271   -1.5430   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4493    1.0738   -1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1346    1.6897    1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3131    1.9305    1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8703   -1.0985   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345    0.5339   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040    1.7790   -0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768   -1.3417   -2.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0073   -1.3176   -3.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23  5  1  0
 20 11  1  0
 19 13  1  0
 18 14  1  0
  1 25  1  0
  1 26  1  0
  6 27  1  0
  9 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  6
 14 32  1  1
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  6
 20 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
M  END

HEADER    PROTEIN                                 13-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-12         0                                  
HETATM    1  C   UNK     0       0.252  -3.846   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.934  -2.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.713  -6.095   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.106  -6.752   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.831  -0.250   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.852  -3.683   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.185  -4.864   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.248  -2.610   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.700  -3.117   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.129  -1.772   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.586  -4.560   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.063  -3.808   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.721  -2.416   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.372  -5.874   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.244  -4.340   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.193  -3.903   0.000  0.00  0.00           C+0
HETATM   17 Cl   UNK     0      13.764  -6.532   0.000  0.00  0.00          Cl+0
HETATM   18  N   UNK     0      14.775  -2.585   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       6.928  -4.781   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       5.535  -4.123   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0       8.066  -2.368   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      14.388  -4.728   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.632  -2.197   0.000  0.00  0.00           O+0
HETATM   24  S   UNK     0      13.510  -3.462   0.000  0.00  0.00           S+0
HETATM   25  H   UNK     0       1.698  -4.657   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       2.488  -0.275   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.179  -5.069   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       4.110  -0.926   0.000  0.00  0.00           H+0
CONECT    1    2    9                                                       
CONECT    2    1   10                                                       
CONECT    3    4   11                                                       
CONECT    4    3   14                                                       
CONECT    5    9   10                                                       
CONECT    6   11   15                                                       
CONECT    7   12   20                                                       
CONECT    8   13   20                                                       
CONECT    9    1    5   12   25                                             
CONECT   10    2    5   13   26                                             
CONECT   11    3    6   16                                                  
CONECT   12    7    9   13   27                                             
CONECT   13    8   10   12   28                                             
CONECT   14    4   15   17                                                  
CONECT   15    6   14   24                                                  
CONECT   16   11   19   21                                                  
CONECT   17   14                                                            
CONECT   18   24                                                            
CONECT   19   16   20                                                       
CONECT   20    7    8   19                                                  
CONECT   21   16                                                            
CONECT   22   24                                                            
CONECT   23   24                                                            
CONECT   24   15   18   22   23                                             
CONECT   25    9                                                            
CONECT   26   10                                                            
CONECT   27   12                                                            
CONECT   28   13                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0042054
HETATM    1  N1  UNL     1       6.893  -0.011   1.632  1.00  0.00           N  
HETATM    2  S1  UNL     1       5.791   1.128   0.946  1.00  0.00           S  
HETATM    3  O1  UNL     1       4.944   1.686   2.041  1.00  0.00           O  
HETATM    4  O2  UNL     1       6.628   2.194   0.279  1.00  0.00           O  
HETATM    5  C1  UNL     1       4.779   0.349  -0.248  1.00  0.00           C  
HETATM    6  C2  UNL     1       3.411   0.337  -0.080  1.00  0.00           C  
HETATM    7  C3  UNL     1       2.594  -0.270  -1.006  1.00  0.00           C  
HETATM    8  C4  UNL     1       1.145  -0.293  -0.845  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.385  -0.914  -1.805  1.00  0.00           O  
HETATM   10  N2  UNL     1       0.637   0.279   0.204  1.00  0.00           N  
HETATM   11  N3  UNL     1      -0.736   0.307   0.441  1.00  0.00           N  
HETATM   12  C5  UNL     1      -1.441  -0.043   1.659  1.00  0.00           C  
HETATM   13  C6  UNL     1      -2.755  -0.618   1.251  1.00  0.00           C  
HETATM   14  C7  UNL     1      -3.926   0.005   1.973  1.00  0.00           C  
HETATM   15  C8  UNL     1      -5.149  -0.789   1.639  1.00  0.00           C  
HETATM   16  C9  UNL     1      -5.264  -0.575   0.128  1.00  0.00           C  
HETATM   17  C10 UNL     1      -4.225   0.463  -0.230  1.00  0.00           C  
HETATM   18  C11 UNL     1      -4.158   1.246   1.093  1.00  0.00           C  
HETATM   19  C12 UNL     1      -2.888  -0.215  -0.217  1.00  0.00           C  
HETATM   20  C13 UNL     1      -1.746   0.703  -0.515  1.00  0.00           C  
HETATM   21  C14 UNL     1       3.204  -0.859  -2.099  1.00  0.00           C  
HETATM   22  C15 UNL     1       4.571  -0.852  -2.275  1.00  0.00           C  
HETATM   23  C16 UNL     1       5.378  -0.245  -1.348  1.00  0.00           C  
HETATM   24 CL1  UNL     1       7.116  -0.186  -1.486  1.00  0.00          CL  
HETATM   25  H1  UNL     1       7.857   0.119   1.312  1.00  0.00           H  
HETATM   26  H2  UNL     1       6.538  -0.974   1.644  1.00  0.00           H  
HETATM   27  H3  UNL     1       2.942   0.798   0.775  1.00  0.00           H  
HETATM   28  H4  UNL     1       0.420  -0.573  -2.760  1.00  0.00           H  
HETATM   29  H5  UNL     1      -1.530   0.825   2.349  1.00  0.00           H  
HETATM   30  H6  UNL     1      -0.868  -0.844   2.199  1.00  0.00           H  
HETATM   31  H7  UNL     1      -2.835  -1.702   1.318  1.00  0.00           H  
HETATM   32  H8  UNL     1      -3.766   0.238   3.007  1.00  0.00           H  
HETATM   33  H9  UNL     1      -6.027  -0.264   2.078  1.00  0.00           H  
HETATM   34  H10 UNL     1      -5.097  -1.843   1.908  1.00  0.00           H  
HETATM   35  H11 UNL     1      -6.273  -0.316  -0.187  1.00  0.00           H  
HETATM   36  H12 UNL     1      -4.927  -1.543  -0.331  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.449   1.074  -1.081  1.00  0.00           H  
HETATM   38  H14 UNL     1      -5.135   1.690   1.282  1.00  0.00           H  
HETATM   39  H15 UNL     1      -3.313   1.931   1.119  1.00  0.00           H  
HETATM   40  H16 UNL     1      -2.870  -1.099  -0.880  1.00  0.00           H  
HETATM   41  H17 UNL     1      -1.434   0.534  -1.568  1.00  0.00           H  
HETATM   42  H18 UNL     1      -2.004   1.779  -0.439  1.00  0.00           H  
HETATM   43  H19 UNL     1       2.577  -1.342  -2.839  1.00  0.00           H  
HETATM   44  H20 UNL     1       5.007  -1.318  -3.134  1.00  0.00           H  
CONECT    1    2   25   26
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6    6   23
CONECT    6    7   27
CONECT    7    8   21   21
CONECT    8    9   10   10
CONECT    9   28
CONECT   10   11
CONECT   11   12   20
CONECT   12   13   29   30
CONECT   13   14   19   31
CONECT   14   15   18   32
CONECT   15   16   33   34
CONECT   16   17   35   36
CONECT   17   18   19   37
CONECT   18   38   39
CONECT   19   20   40
CONECT   20   41   42
CONECT   21   22   43
CONECT   22   23   23   44
CONECT   23   24
END

HMDB0042054
     RDKit          3D
Tripamide
 44 47  0  0  0  0  0  0  0  0999 V2000
    6.8926   -0.0108    1.6324 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7906    1.1275    0.9463 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.9435    1.6861    2.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6284    2.1937    0.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    0.3487   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108    0.3369   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937   -0.2699   -1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448   -0.2926   -0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3849   -0.9143   -1.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6369    0.2792    0.2036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355    0.3071    0.4406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4412   -0.0429    1.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7554   -0.6182    1.2515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9260    0.0050    1.9735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1485   -0.7886    1.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2640   -0.5747    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247    0.4634   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1580    1.2462    1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8884   -0.2147   -0.2166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7458    0.7035   -0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040   -0.8587   -2.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5708   -0.8516   -2.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3782   -0.2450   -1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1163   -0.1858   -1.4860 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8568    0.1192    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5375   -0.9738    1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9418    0.7983    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4201   -0.5734   -2.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296    0.8253    2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8678   -0.8440    2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8348   -1.7017    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661    0.2382    3.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0267   -0.2644    2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0965   -1.8428    1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2726   -0.3162   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9271   -1.5430   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4493    1.0738   -1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1346    1.6897    1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3131    1.9305    1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8703   -1.0985   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345    0.5339   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040    1.7790   -0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768   -1.3417   -2.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0073   -1.3176   -3.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23  5  1  0
 20 11  1  0
 19 13  1  0
 18 14  1  0
  1 25  1  0
  1 26  1  0
  6 27  1  0
  9 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  6
 14 32  1  1
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  6
 20 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(4-Azo-endo-tricyclo(5.2.1.0.(2.6))-decan)-4-chloro-3-sulfamoylbenzamide	HMDB
N-[(1R,2S,6R)-4-Azatricyclo[5.2.1.0²,⁶]decan-4-yl]-4-chloro-3-sulfamoylbenzene-1-carboximidate	Generator
N-[(1R,2S,6R)-4-Azatricyclo[5.2.1.0²,⁶]decan-4-yl]-4-chloro-3-sulphamoylbenzene-1-carboximidate	Generator
N-[(1R,2S,6R)-4-Azatricyclo[5.2.1.0²,⁶]decan-4-yl]-4-chloro-3-sulphamoylbenzene-1-carboximidic acid	Generator
Tripamide	MeSH

Chemical Formula

C₁₆H₂₀ClN₃O₃S

Average Molecular Weight

369.866

Monoisotopic Molecular Weight

369.091389918

IUPAC Name

N-[(1R,2S,6R)-4-azatricyclo[5.2.1.0²,⁶]decan-4-yl]-4-chloro-3-sulfamoylbenzene-1-carboximidic acid

Traditional Name

N-[(1R,2S,6R)-4-azatricyclo[5.2.1.0²,⁶]decan-4-yl]-4-chloro-3-sulfamoylbenzenecarboximidic acid

CAS Registry Number

73803-48-2

SMILES

[H]C12CC[C@]([H])(C1)[C@]1([H])CN(C[C@]21[H])N=C(O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O

InChI Identifier

InChI=1S/C16H20ClN3O3S/c17-14-4-3-11(6-15(14)24(18,22)23)16(21)19-20-7-12-9-1-2-10(5-9)13(12)8-20/h3-4,6,9-10,12-13H,1-2,5,7-8H2,(H,19,21)(H2,18,22,23)/t9-,10?,12+,13-/m1/s1

InChI Key

UHLOVGKIEARANS-HHPMFDKESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

4-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
Benzenesulfonamide
Aromatic monoterpenoid
Benzenesulfonyl group
Benzoic acid or derivatives
Isoindoline
Isoindole or derivatives
Benzoyl
Halobenzene
Chlorobenzene
Benzenoid
Aryl chloride
Organosulfonic acid amide
Aryl halide
Monocyclic benzene moiety
Pyrrolidine
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Carboxylic acid hydrazide
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Organochloride
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	0.029 g/L	ALOGPS
logP	2.23	ALOGPS
logP	1.95	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	7.13	ChemAxon
pKa (Strongest Basic)	1.59	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	95.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	92.29 m³·mol⁻¹	ChemAxon
Polarizability	36.86 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-2H]-	209.405	30932474
DeepCCS	[M+Na]+	184.765	30932474
AllCCS	[M+H]+	179.5	32859911
AllCCS	[M+H-H2O]+	177.0	32859911
AllCCS	[M+NH4]+	181.9	32859911
AllCCS	[M+Na]+	182.6	32859911
AllCCS	[M-H]-	177.9	32859911
AllCCS	[M+Na-2H]-	177.8	32859911
AllCCS	[M+HCOO]-	177.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tripamide	[H]C12CC[C@]([H])(C1)[C@]1([H])CN(C[C@]21[H])N=C(O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O	4216.7	Standard polar	33892256
Tripamide	[H]C12CC[C@]([H])(C1)[C@]1([H])CN(C[C@]21[H])N=C(O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O	3218.9	Standard non polar	33892256
Tripamide	[H]C12CC[C@]([H])(C1)[C@]1([H])CN(C[C@]21[H])N=C(O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O	3659.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tripamide,1TMS,isomer #1	C[Si](C)(C)OC(=NN1C[C@H]2[C@@H]3CCC(C3)[C@H]2C1)C1=CC=C(Cl)C(S(N)(=O)=O)=C1	3443.4	Semi standard non polar	33892256
Tripamide,1TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=CC(C(O)=NN2C[C@H]3[C@@H]4CCC(C4)[C@H]3C2)=CC=C1Cl	3352.8	Semi standard non polar	33892256
Tripamide,2TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC(C(=NN2C[C@H]3[C@@H]4CCC(C4)[C@H]3C2)O[Si](C)(C)C)=CC=C1Cl	3335.0	Semi standard non polar	33892256
Tripamide,2TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC(C(=NN2C[C@H]3[C@@H]4CCC(C4)[C@H]3C2)O[Si](C)(C)C)=CC=C1Cl	3356.8	Standard non polar	33892256
Tripamide,2TMS,isomer #2	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC(C(O)=NN2C[C@H]3[C@@H]4CCC(C4)[C@H]3C2)=CC=C1Cl	3274.0	Semi standard non polar	33892256
Tripamide,2TMS,isomer #2	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC(C(O)=NN2C[C@H]3[C@@H]4CCC(C4)[C@H]3C2)=CC=C1Cl	3398.3	Standard non polar	33892256
Tripamide,3TMS,isomer #1	C[Si](C)(C)OC(=NN1C[C@H]2[C@@H]3CCC(C3)[C@H]2C1)C1=CC=C(Cl)C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1	3252.0	Semi standard non polar	33892256
Tripamide,3TMS,isomer #1	C[Si](C)(C)OC(=NN1C[C@H]2[C@@H]3CCC(C3)[C@H]2C1)C1=CC=C(Cl)C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1	3531.1	Standard non polar	33892256
Tripamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=NN1C[C@H]2[C@@H]3CCC(C3)[C@H]2C1)C1=CC=C(Cl)C(S(N)(=O)=O)=C1	3641.3	Semi standard non polar	33892256
Tripamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(C(O)=NN2C[C@H]3[C@@H]4CCC(C4)[C@H]3C2)=CC=C1Cl	3593.3	Semi standard non polar	33892256
Tripamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(C(=NN2C[C@H]3[C@@H]4CCC(C4)[C@H]3C2)O[Si](C)(C)C(C)(C)C)=CC=C1Cl	3734.0	Semi standard non polar	33892256
Tripamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(C(=NN2C[C@H]3[C@@H]4CCC(C4)[C@H]3C2)O[Si](C)(C)C(C)(C)C)=CC=C1Cl	3889.2	Standard non polar	33892256
Tripamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC(C(O)=NN2C[C@H]3[C@@H]4CCC(C4)[C@H]3C2)=CC=C1Cl	3714.7	Semi standard non polar	33892256
Tripamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC(C(O)=NN2C[C@H]3[C@@H]4CCC(C4)[C@H]3C2)=CC=C1Cl	3917.1	Standard non polar	33892256
Tripamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=NN1C[C@H]2[C@@H]3CCC(C3)[C@H]2C1)C1=CC=C(Cl)C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3897.7	Semi standard non polar	33892256
Tripamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=NN1C[C@H]2[C@@H]3CCC(C3)[C@H]2C1)C1=CC=C(Cl)C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4304.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tripamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-9543000000-cb3b33661d4b6fe08b90	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tripamide GC-MS (1 TMS) - 70eV, Positive	splash10-01di-9302100000-e0270b8ebbbbe306e0c9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tripamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tripamide 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 - Tripamide 10V, Positive-QTOF	splash10-00di-0209000000-044f3dd65e62f2b33380	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tripamide 20V, Positive-QTOF	splash10-000i-0974000000-38e97ea217f265923000	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tripamide 40V, Positive-QTOF	splash10-000i-5900000000-f6e2b8ff0693d9a6cdbf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tripamide 10V, Negative-QTOF	splash10-014i-1119000000-7ab2486db4df587d8521	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tripamide 20V, Negative-QTOF	splash10-0fvi-7925000000-e2d39d0645c0e482afc6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tripamide 40V, Negative-QTOF	splash10-004i-9300000000-5fd237cb3e602810a489	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tripamide 10V, Positive-QTOF	splash10-00di-0009000000-5e62821b647b5a70ae87	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tripamide 20V, Positive-QTOF	splash10-00di-0109000000-e847575b86c06f0aab2c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tripamide 40V, Positive-QTOF	splash10-0aor-0693000000-ed845deb4c21ba271124	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tripamide 10V, Negative-QTOF	splash10-014i-0009000000-89dcf4d3060566faa3db	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tripamide 20V, Negative-QTOF	splash10-016r-6009000000-7fa48b43e510a1241434	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tripamide 40V, Negative-QTOF	splash10-004i-9000000000-4c6d24f742b170f57af7	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

47464

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tripamide

METLIN ID

Not Available

PubChem Compound

52508

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Tripamide (HMDB0042054)

MOL for HMDB0042054 (Tripamide)

3D MOL for HMDB0042054 (Tripamide)

3D SDF for HMDB0042054 (Tripamide)

3D-SDF for HMDB0042054 (Tripamide)

PDB for HMDB0042054 (Tripamide)

3D PDB for HMDB0042054 (Tripamide)

SMILES for HMDB0042054 (Tripamide)

INCHI for HMDB0042054 (Tripamide)

Structure for HMDB0042054 (Tripamide)

3D Structure for HMDB0042054 (Tripamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra