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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-29 22:59:51 UTC

Update Date

2021-09-29 22:59:51 UTC

HMDB ID

HMDB0304920

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Desmethyltetrahydropiperine sulfate

Description

{2-hydroxy-5-[5-oxo-5-(piperidin-1-yl)pentyl]phenyl}oxidanesulfonic acid belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Based on a literature review very few articles have been published on {2-hydroxy-5-[5-oxo-5-(piperidin-1-yl)pentyl]phenyl}oxidanesulfonic acid.

Structure

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

HMDB0304920
     RDKit          3D

 47 48  0  0  0  0  0  0  0  0999 V2000
   -2.7513    2.6649    0.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058    1.4587    0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490    0.8223    0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    1.8024    0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    1.1394    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098   -0.0239   -0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401   -0.6635   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632   -1.7018    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9987   -2.2985    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223   -1.8511   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2803   -2.4296   -0.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8220   -0.8212   -1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8848   -0.3709   -1.8824 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8473    0.8833   -1.2215 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.0216    2.0897   -0.9416 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9555    1.1723   -2.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5515    0.3409    0.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5839   -0.2310   -1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8964    0.7504    0.7668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552   -0.6261    1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136   -1.4808    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1994   -0.7957    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0405    0.6123   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1643    1.4260    0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752    0.4338    1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335    0.0153   -0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929    2.6583    1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535    2.2217   -0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738    0.7041    1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8955    1.8629    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197    0.3340   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751   -0.8358   -0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9154   -2.0184    1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527   -3.1024    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4810   -3.1792    0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5546    1.0390    0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416    0.5833   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8768   -0.7000    2.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651   -1.0519    0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1380   -2.3035    1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5171   -2.0324   -0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9055   -0.8128    1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7182   -1.3692   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0624    1.0887   -0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6623    0.6942   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5938    1.4868    1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0270    2.4152    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 12 18  2  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 18  7  1  0
 24 19  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 17 36  1  0
 18 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
M  END


  Mrv1652310091700342D          

 24 25  0  0  0  0            999 V2000
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16  7  1  0  0  0  0
 17 10  1  0  0  0  0
 17 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 16  2  0  0  0  0
 23 15  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  2  0  0  0  0
 24 22  2  0  0  0  0
 24 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304920

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(OS(O)(=O)=O)C=C(CCCCC(=O)N2CCCCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H23NO6S/c18-14-9-8-13(12-15(14)23-24(20,21)22)6-2-3-7-16(19)17-10-4-1-5-11-17/h8-9,12,18H,1-7,10-11H2,(H,20,21,22)

> <INCHI_KEY>
IJPRFXKJWFQONJ-UHFFFAOYSA-N

> <FORMULA>
C16H23NO6S

> <MOLECULAR_WEIGHT>
357.42

> <EXACT_MASS>
357.124608639

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.736979651698434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-hydroxy-5-[5-oxo-5-(piperidin-1-yl)pentyl]phenyl}oxidanesulfonic acid

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
1.1161913504940664

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.507357154036683

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9546055114916285

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6491430196514082

> <JCHEM_POLAR_SURFACE_AREA>
104.14

> <JCHEM_REFRACTIVITY>
88.87979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-hydroxy-5-[5-oxo-5-(piperidin-1-yl)pentyl]phenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304920
     RDKit          3D

 47 48  0  0  0  0  0  0  0  0999 V2000
   -2.7513    2.6649    0.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058    1.4587    0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490    0.8223    0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    1.8024    0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    1.1394    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098   -0.0239   -0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401   -0.6635   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632   -1.7018    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9987   -2.2985    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223   -1.8511   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2803   -2.4296   -0.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8220   -0.8212   -1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8848   -0.3709   -1.8824 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8473    0.8833   -1.2215 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.0216    2.0897   -0.9416 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9555    1.1723   -2.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5515    0.3409    0.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5839   -0.2310   -1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8964    0.7504    0.7668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552   -0.6261    1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136   -1.4808    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1994   -0.7957    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0405    0.6123   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1643    1.4260    0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752    0.4338    1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335    0.0153   -0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929    2.6583    1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535    2.2217   -0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738    0.7041    1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8955    1.8629    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197    0.3340   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751   -0.8358   -0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9154   -2.0184    1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527   -3.1024    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4810   -3.1792    0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5546    1.0390    0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416    0.5833   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8768   -0.7000    2.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651   -1.0519    0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1380   -2.3035    1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5171   -2.0324   -0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9055   -0.8128    1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7182   -1.3692   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0624    1.0887   -0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6623    0.6942   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5938    1.4868    1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0270    2.4152    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 12 18  2  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 18  7  1  0
 24 19  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 17 36  1  0
 18 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
M  END

HEADER    PROTEIN                                 09-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-OCT-17         0                                  
HETATM    1  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -8.002   1.540   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.001   5.390   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.541   3.850   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.461   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   24  S   UNK     0       4.001   3.850   0.000  0.00  0.00           S+0
CONECT    1    4    5                                                       
CONECT    2    3    6                                                       
CONECT    3    2    7                                                       
CONECT    4    1   10                                                       
CONECT    5    1   11                                                       
CONECT    6    2   13                                                       
CONECT    7    3   16                                                       
CONECT    8    9   13                                                       
CONECT    9    8   14                                                       
CONECT   10    4   17                                                       
CONECT   11    5   17                                                       
CONECT   12   13   15                                                       
CONECT   13    6    8   12                                                  
CONECT   14    9   15   18                                                  
CONECT   15   12   14   23                                                  
CONECT   16    7   17   19                                                  
CONECT   17   10   11   16                                                  
CONECT   18   14                                                            
CONECT   19   16                                                            
CONECT   20   24                                                            
CONECT   21   24                                                            
CONECT   22   24                                                            
CONECT   23   15   24                                                       
CONECT   24   20   21   22   23                                             
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0304920
HETATM    1  O1  UNL     1      -2.751   2.665   0.207  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.706   1.459   0.520  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.349   0.822   0.616  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.264   1.802   0.303  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.070   1.139   0.420  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.210  -0.024  -0.533  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.540  -0.663  -0.415  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.763  -1.702   0.468  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.999  -2.299   0.580  1.00  0.00           C  
HETATM   10  C9  UNL     1       5.022  -1.851  -0.201  1.00  0.00           C  
HETATM   11  O2  UNL     1       6.280  -2.430  -0.114  1.00  0.00           O  
HETATM   12  C10 UNL     1       4.822  -0.821  -1.085  1.00  0.00           C  
HETATM   13  O3  UNL     1       5.885  -0.371  -1.882  1.00  0.00           O  
HETATM   14  S1  UNL     1       6.847   0.883  -1.222  1.00  0.00           S  
HETATM   15  O4  UNL     1       6.022   2.090  -0.942  1.00  0.00           O  
HETATM   16  O5  UNL     1       7.955   1.172  -2.200  1.00  0.00           O  
HETATM   17  O6  UNL     1       7.552   0.341   0.203  1.00  0.00           O  
HETATM   18  C11 UNL     1       3.584  -0.231  -1.190  1.00  0.00           C  
HETATM   19  N1  UNL     1      -3.896   0.750   0.767  1.00  0.00           N  
HETATM   20  C12 UNL     1      -3.855  -0.626   1.124  1.00  0.00           C  
HETATM   21  C13 UNL     1      -4.914  -1.481   0.523  1.00  0.00           C  
HETATM   22  C14 UNL     1      -6.199  -0.796   0.228  1.00  0.00           C  
HETATM   23  C15 UNL     1      -6.040   0.612  -0.269  1.00  0.00           C  
HETATM   24  C16 UNL     1      -5.164   1.426   0.656  1.00  0.00           C  
HETATM   25  H1  UNL     1      -1.175   0.434   1.640  1.00  0.00           H  
HETATM   26  H2  UNL     1      -1.333   0.015  -0.148  1.00  0.00           H  
HETATM   27  H3  UNL     1      -0.293   2.658   1.022  1.00  0.00           H  
HETATM   28  H4  UNL     1      -0.354   2.222  -0.723  1.00  0.00           H  
HETATM   29  H5  UNL     1       1.174   0.704   1.449  1.00  0.00           H  
HETATM   30  H6  UNL     1       1.896   1.863   0.254  1.00  0.00           H  
HETATM   31  H7  UNL     1       1.020   0.334  -1.549  1.00  0.00           H  
HETATM   32  H8  UNL     1       0.475  -0.836  -0.257  1.00  0.00           H  
HETATM   33  H9  UNL     1       1.915  -2.018   1.065  1.00  0.00           H  
HETATM   34  H10 UNL     1       4.153  -3.102   1.270  1.00  0.00           H  
HETATM   35  H11 UNL     1       6.481  -3.179   0.509  1.00  0.00           H  
HETATM   36  H12 UNL     1       7.555   1.039   0.913  1.00  0.00           H  
HETATM   37  H13 UNL     1       3.442   0.583  -1.894  1.00  0.00           H  
HETATM   38  H14 UNL     1      -3.877  -0.700   2.234  1.00  0.00           H  
HETATM   39  H15 UNL     1      -2.865  -1.052   0.807  1.00  0.00           H  
HETATM   40  H16 UNL     1      -5.138  -2.303   1.265  1.00  0.00           H  
HETATM   41  H17 UNL     1      -4.517  -2.032  -0.377  1.00  0.00           H  
HETATM   42  H18 UNL     1      -6.906  -0.813   1.090  1.00  0.00           H  
HETATM   43  H19 UNL     1      -6.718  -1.369  -0.591  1.00  0.00           H  
HETATM   44  H20 UNL     1      -7.062   1.089  -0.240  1.00  0.00           H  
HETATM   45  H21 UNL     1      -5.662   0.694  -1.285  1.00  0.00           H  
HETATM   46  H22 UNL     1      -5.594   1.487   1.680  1.00  0.00           H  
HETATM   47  H23 UNL     1      -5.027   2.415   0.219  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   19
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8    8   18
CONECT    8    9   33
CONECT    9   10   10   34
CONECT   10   11   12
CONECT   11   35
CONECT   12   13   18   18
CONECT   13   14
CONECT   14   15   15   16   16
CONECT   14   17
CONECT   17   36
CONECT   18   37
CONECT   19   20   24
CONECT   20   21   38   39
CONECT   21   22   40   41
CONECT   22   23   42   43
CONECT   23   24   44   45
CONECT   24   46   47
END

HMDB0304920
     RDKit          3D

47 48  0  0  0  0  0  0  0  0999 V2000
   -2.7513    2.6649    0.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058    1.4587    0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490    0.8223    0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    1.8024    0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    1.1394    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098   -0.0239   -0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401   -0.6635   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632   -1.7018    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9987   -2.2985    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223   -1.8511   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2803   -2.4296   -0.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8220   -0.8212   -1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8848   -0.3709   -1.8824 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8473    0.8833   -1.2215 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.0216    2.0897   -0.9416 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9555    1.1723   -2.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5515    0.3409    0.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5839   -0.2310   -1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8964    0.7504    0.7668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552   -0.6261    1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136   -1.4808    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1994   -0.7957    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0405    0.6123   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1643    1.4260    0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752    0.4338    1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335    0.0153   -0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929    2.6583    1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535    2.2217   -0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738    0.7041    1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8955    1.8629    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197    0.3340   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751   -0.8358   -0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9154   -2.0184    1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527   -3.1024    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4810   -3.1792    0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5546    1.0390    0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416    0.5833   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8768   -0.7000    2.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651   -1.0519    0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1380   -2.3035    1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5171   -2.0324   -0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9055   -0.8128    1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7182   -1.3692   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0624    1.0887   -0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6623    0.6942   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5938    1.4868    1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0270    2.4152    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 12 18  2  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 18  7  1  0
 24 19  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 17 36  1  0
 18 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
{2-hydroxy-5-[5-oxo-5-(piperidin-1-yl)pentyl]phenyl}oxidanesulfonate	Generator
{2-hydroxy-5-[5-oxo-5-(piperidin-1-yl)pentyl]phenyl}oxidanesulphonate	Generator
{2-hydroxy-5-[5-oxo-5-(piperidin-1-yl)pentyl]phenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₁₆H₂₃NO₆S

Average Molecular Weight

357.42

Monoisotopic Molecular Weight

357.124608639

IUPAC Name

{2-hydroxy-5-[5-oxo-5-(piperidin-1-yl)pentyl]phenyl}oxidanesulfonic acid

Traditional Name

{2-hydroxy-5-[5-oxo-5-(piperidin-1-yl)pentyl]phenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OC1=C(OS(O)(=O)=O)C=C(CCCCC(=O)N2CCCCC2)C=C1

InChI Identifier

InChI=1S/C16H23NO6S/c18-14-9-8-13(12-15(14)23-24(20,21)22)6-2-3-7-16(19)17-10-4-1-5-11-17/h8-9,12,18H,1-7,10-11H2,(H,20,21,22)

InChI Key

IJPRFXKJWFQONJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

Phenylsulfate
N-acyl-piperidine
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Piperidine
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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
logP	0.85	ALOGPS
logP	1.12	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-0.65	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	104.14 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	88.88 m³·mol⁻¹	ChemAxon
Polarizability	36.74 Å³	ChemAxon
Number of Rings	2	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
AllCCS	[M+H]+	181.84	32859911
AllCCS	[M+H-H2O]+	178.947	32859911
AllCCS	[M+Na]+	185.277	32859911
AllCCS	[M+NH4]+	184.511	32859911
AllCCS	[M-H]-	181.111	32859911
AllCCS	[M+Na-2H]-	181.543	32859911
AllCCS	[M+HCOO]-	182.158	32859911
DeepCCS	[M+H]+	186.461	30932474
DeepCCS	[M-H]-	184.103	30932474
DeepCCS	[M-2H]-	217.369	30932474
DeepCCS	[M+Na]+	192.596	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Desmethyltetrahydropiperine sulfate,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCCCC(=O)N2CCCCC2)C=C1OS(=O)(=O)O	3077.7	Semi standard non polar	33892256
Desmethyltetrahydropiperine sulfate,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCCCC(=O)N2CCCCC2)C=C1OS(=O)(=O)O	2940.2	Standard non polar	33892256
Desmethyltetrahydropiperine sulfate,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCCCC(=O)N2CCCCC2)C=C1OS(=O)(=O)O	4129.4	Standard polar	33892256
Desmethyltetrahydropiperine sulfate,1TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)OC1=CC(CCCCC(=O)N2CCCCC2)=CC=C1O	3030.2	Semi standard non polar	33892256
Desmethyltetrahydropiperine sulfate,1TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)OC1=CC(CCCCC(=O)N2CCCCC2)=CC=C1O	2929.4	Standard non polar	33892256
Desmethyltetrahydropiperine sulfate,1TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)OC1=CC(CCCCC(=O)N2CCCCC2)=CC=C1O	4163.4	Standard polar	33892256
Desmethyltetrahydropiperine sulfate,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCCCC(=O)N2CCCCC2)C=C1OS(=O)(=O)O[Si](C)(C)C	3054.0	Semi standard non polar	33892256
Desmethyltetrahydropiperine sulfate,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCCCC(=O)N2CCCCC2)C=C1OS(=O)(=O)O[Si](C)(C)C	3043.1	Standard non polar	33892256
Desmethyltetrahydropiperine sulfate,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCCCC(=O)N2CCCCC2)C=C1OS(=O)(=O)O[Si](C)(C)C	3868.1	Standard polar	33892256
Desmethyltetrahydropiperine sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCCCC(=O)N2CCCCC2)C=C1OS(=O)(=O)O	3341.3	Semi standard non polar	33892256
Desmethyltetrahydropiperine sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCCCC(=O)N2CCCCC2)C=C1OS(=O)(=O)O	3212.9	Standard non polar	33892256
Desmethyltetrahydropiperine sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCCCC(=O)N2CCCCC2)C=C1OS(=O)(=O)O	4192.0	Standard polar	33892256
Desmethyltetrahydropiperine sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC(CCCCC(=O)N2CCCCC2)=CC=C1O	3278.5	Semi standard non polar	33892256
Desmethyltetrahydropiperine sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC(CCCCC(=O)N2CCCCC2)=CC=C1O	3203.5	Standard non polar	33892256
Desmethyltetrahydropiperine sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC(CCCCC(=O)N2CCCCC2)=CC=C1O	4207.6	Standard polar	33892256
Desmethyltetrahydropiperine sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCCCC(=O)N2CCCCC2)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	3526.9	Semi standard non polar	33892256
Desmethyltetrahydropiperine sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCCCC(=O)N2CCCCC2)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	3576.9	Standard non polar	33892256
Desmethyltetrahydropiperine sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCCCC(=O)N2CCCCC2)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	3915.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - {2-hydroxy-5-[5-oxo-5-(piperidin-1-yl)pentyl]phenyl}oxidanesulfonic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-01si-6590000000-94af667705fea64cd3cd	2018-04-09	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 - Desmethyltetrahydropiperine sulfate 10V, Positive-QTOF	splash10-0a4i-2019000000-52f286f54c4238717343	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desmethyltetrahydropiperine sulfate 20V, Positive-QTOF	splash10-000i-8596000000-e228041ebf2b296609d2	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desmethyltetrahydropiperine sulfate 40V, Positive-QTOF	splash10-052r-9200000000-41ed668ec106a847799f	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desmethyltetrahydropiperine sulfate 10V, Negative-QTOF	splash10-0a4i-0019000000-ed55396c9a8c89f261b1	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desmethyltetrahydropiperine sulfate 20V, Negative-QTOF	splash10-057i-6293000000-8f6f4c4d075e8dfad797	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desmethyltetrahydropiperine sulfate 40V, Negative-QTOF	splash10-001i-9200000000-7fc14f96bf7a66ad0438	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desmethyltetrahydropiperine sulfate 10V, Positive-QTOF	splash10-0a6r-0059000000-4984ac1bdc99cf55e81f	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desmethyltetrahydropiperine sulfate 20V, Positive-QTOF	splash10-03fr-0690000000-5be081a403ff04b2f1f3	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desmethyltetrahydropiperine sulfate 40V, Positive-QTOF	splash10-000b-2910000000-c0255fbf7e9494d4c8df	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desmethyltetrahydropiperine sulfate 10V, Negative-QTOF	splash10-0a4i-0009000000-53fe3cc9bbb278f4c7b7	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desmethyltetrahydropiperine sulfate 20V, Negative-QTOF	splash10-0a4i-5429000000-40bd830afbd793ee70f9	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desmethyltetrahydropiperine sulfate 40V, Negative-QTOF	splash10-000t-9543000000-a03ec3720196e649040c	2021-10-22	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

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

Not Available

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

Correia MSP, Jain A, Alotaibi W, Young Tie Yang P, Rodriguez-Mateos A, Globisch D: Comparative dietary sulfated metabolome analysis reveals unknown metabolic interactions of the gut microbiome and the human host. Free Radic Biol Med. 2020 Nov 20;160:745-754. doi: 10.1016/j.freeradbiomed.2020.09.006. Epub 2020 Sep 11. [PubMed:32927015 ]

Showing metabocard for Desmethyltetrahydropiperine sulfate (HMDB0304920)

MOL for HMDB0304920 (Desmethyltetrahydropiperine sulfate)

3D MOL for HMDB0304920 (Desmethyltetrahydropiperine sulfate)

3D SDF for HMDB0304920 (Desmethyltetrahydropiperine sulfate)

3D-SDF for HMDB0304920 (Desmethyltetrahydropiperine sulfate)

PDB for HMDB0304920 (Desmethyltetrahydropiperine sulfate)

3D PDB for HMDB0304920 (Desmethyltetrahydropiperine sulfate)

SMILES for HMDB0304920 (Desmethyltetrahydropiperine sulfate)

INCHI for HMDB0304920 (Desmethyltetrahydropiperine sulfate)

Structure for HMDB0304920 (Desmethyltetrahydropiperine sulfate)

3D Structure for HMDB0304920 (Desmethyltetrahydropiperine sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra