Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-29 23:01:16 UTC

Update Date

2021-09-29 23:01:17 UTC

HMDB ID

HMDB0304921

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hydroxydesmethyltetrahydropiperine sulfate

Description

Hydroxydesmethyltetrahydropiperine sulfate 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 a significant number of articles have been published on Hydroxydesmethyltetrahydropiperine sulfate.

Structure

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

HMDB0304921
     RDKit          3D

 48 49  0  0  0  0  0  0  0  0999 V2000
   -2.4160   -0.3125   -2.7235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4848   -0.0632   -1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2221   -0.1924   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0621   -0.6031   -1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637   -0.7203   -0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493    0.5421    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7673    0.2722    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792   -0.1480    2.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8423   -0.3914    2.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0896   -0.2167    2.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2466   -0.4715    3.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1743    0.2066    0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203    0.3754    0.3969 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2366   -0.8993   -0.4192 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.0806   -2.1314    0.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519   -1.0717   -1.7437 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8632   -0.5696   -0.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991    0.4489    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147    0.3096   -0.9414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7787    0.5942    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1338    1.2245    0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1772    0.1805    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4181    0.7214    0.7678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1436   -0.0672   -1.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9025    0.4187   -1.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863   -0.9040    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035    0.8471   -0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864   -1.5814   -2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261    0.1230   -2.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9708   -1.5080    0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9929   -1.1362   -1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8135    1.2903   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7297    0.9080    0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -0.3116    2.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8149   -0.7308    3.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1415   -0.3329    2.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9563    0.1261   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0910    0.7857   -0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7395   -0.3505    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241    1.3423    0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1450    1.5187    1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2601    2.0900    0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9649   -0.7045    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7381    1.3687    0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0345    0.3838   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2422   -1.1755   -1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7933   -0.1212   -2.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0787    1.4926   -2.0293 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
 22 24  1  0
 24 25  1  0
 18  7  1  0
 25 19  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 17 37  1  0
 18 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
M  END

  Mrv1652309302101022D          

 25 26  0  0  0  0            999 V2000
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    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   -1.6500    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
    6.4302   -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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 O   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
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0342    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12  3  1  0  0  0  0
 12  5  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  6  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  2  0  0  0  0
 16  4  1  0  0  0  0
 17  9  1  0  0  0  0
 17 10  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 16  2  0  0  0  0
 24 15  1  0  0  0  0
 25 21  1  0  0  0  0
 25 22  2  0  0  0  0
 25 23  2  0  0  0  0
 25 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304921

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CCN(CC1)C(=O)CCCCC1=CC(OS(O)(=O)=O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H23NO7S/c18-13-7-9-17(10-8-13)16(20)4-2-1-3-12-5-6-14(19)15(11-12)24-25(21,22)23/h5-6,11,13,18-19H,1-4,7-10H2,(H,21,22,23)

> <INCHI_KEY>
AMKBCTSEBOUHCV-UHFFFAOYSA-N

> <FORMULA>
C16H23NO7S

> <MOLECULAR_WEIGHT>
373.42

> <EXACT_MASS>
373.119523259

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.28214317222982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-hydroxy-5-[5-(4-hydroxypiperidin-1-yl)-5-oxopentyl]phenyl}oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
-0.4157317811757467

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.507347874032408

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9547203330299734

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6512217805206472

> <JCHEM_POLAR_SURFACE_AREA>
124.36999999999999

> <JCHEM_REFRACTIVITY>
90.46209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-hydroxy-5-[5-(4-hydroxypiperidin-1-yl)-5-oxopentyl]phenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304921
     RDKit          3D

 48 49  0  0  0  0  0  0  0  0999 V2000
   -2.4160   -0.3125   -2.7235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4848   -0.0632   -1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2221   -0.1924   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0621   -0.6031   -1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637   -0.7203   -0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493    0.5421    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7673    0.2722    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792   -0.1480    2.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8423   -0.3914    2.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0896   -0.2167    2.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2466   -0.4715    3.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1743    0.2066    0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203    0.3754    0.3969 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2366   -0.8993   -0.4192 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.0806   -2.1314    0.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519   -1.0717   -1.7437 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8632   -0.5696   -0.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991    0.4489    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147    0.3096   -0.9414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7787    0.5942    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1338    1.2245    0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1772    0.1805    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4181    0.7214    0.7678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1436   -0.0672   -1.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9025    0.4187   -1.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863   -0.9040    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035    0.8471   -0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864   -1.5814   -2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261    0.1230   -2.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9708   -1.5080    0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9929   -1.1362   -1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8135    1.2903   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7297    0.9080    0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -0.3116    2.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8149   -0.7308    3.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1415   -0.3329    2.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9563    0.1261   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0910    0.7857   -0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7395   -0.3505    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241    1.3423    0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1450    1.5187    1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2601    2.0900    0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9649   -0.7045    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7381    1.3687    0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0345    0.3838   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2422   -1.1755   -1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7933   -0.1212   -2.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0787    1.4926   -2.0293 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
 22 24  1  0
 24 25  1  0
 18  7  1  0
 25 19  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 17 37  1  0
 18 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
M  END

HEADER    PROTEIN                                 30-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-SEP-21         0                                  
HETATM    1  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.667  -1.540   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      14.670  -3.850   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      14.670   2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      16.210   0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.130   0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   25  S   UNK     0      14.670   0.770   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1   12                                                       
CONECT    4    2   16                                                       
CONECT    5    6   12                                                       
CONECT    6    5   14                                                       
CONECT    7    9   13                                                       
CONECT    8   10   13                                                       
CONECT    9    7   17                                                       
CONECT   10    8   17                                                       
CONECT   11   12   15                                                       
CONECT   12    3    5   11                                                  
CONECT   13    7    8   18                                                  
CONECT   14    6   15   19                                                  
CONECT   15   11   14   24                                                  
CONECT   16    4   17   20                                                  
CONECT   17    9   10   16                                                  
CONECT   18   13                                                            
CONECT   19   14                                                            
CONECT   20   16                                                            
CONECT   21   25                                                            
CONECT   22   25                                                            
CONECT   23   25                                                            
CONECT   24   15   25                                                       
CONECT   25   21   22   23   24                                             
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0304921
HETATM    1  O1  UNL     1      -2.416  -0.313  -2.723  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.485  -0.063  -1.491  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.222  -0.192  -0.720  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.062  -0.603  -1.548  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.164  -0.720  -0.679  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.549   0.542   0.005  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.767   0.272   0.804  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.679  -0.148   2.097  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.842  -0.391   2.816  1.00  0.00           C  
HETATM   10  C9  UNL     1       5.090  -0.217   2.249  1.00  0.00           C  
HETATM   11  O2  UNL     1       6.247  -0.471   3.003  1.00  0.00           O  
HETATM   12  C10 UNL     1       5.174   0.207   0.946  1.00  0.00           C  
HETATM   13  O3  UNL     1       6.420   0.375   0.397  1.00  0.00           O  
HETATM   14  S1  UNL     1       7.237  -0.899  -0.419  1.00  0.00           S  
HETATM   15  O4  UNL     1       7.081  -2.131   0.423  1.00  0.00           O  
HETATM   16  O5  UNL     1       6.552  -1.072  -1.744  1.00  0.00           O  
HETATM   17  O6  UNL     1       8.863  -0.570  -0.569  1.00  0.00           O  
HETATM   18  C11 UNL     1       3.999   0.449   0.231  1.00  0.00           C  
HETATM   19  N1  UNL     1      -3.715   0.310  -0.941  1.00  0.00           N  
HETATM   20  C12 UNL     1      -3.779   0.594   0.483  1.00  0.00           C  
HETATM   21  C13 UNL     1      -5.134   1.224   0.744  1.00  0.00           C  
HETATM   22  C14 UNL     1      -6.177   0.180   0.415  1.00  0.00           C  
HETATM   23  O7  UNL     1      -7.418   0.721   0.768  1.00  0.00           O  
HETATM   24  C15 UNL     1      -6.144  -0.067  -1.062  1.00  0.00           C  
HETATM   25  C16 UNL     1      -4.902   0.419  -1.732  1.00  0.00           C  
HETATM   26  H1  UNL     1      -1.386  -0.904   0.092  1.00  0.00           H  
HETATM   27  H2  UNL     1      -1.003   0.847  -0.332  1.00  0.00           H  
HETATM   28  H3  UNL     1      -0.186  -1.581  -2.052  1.00  0.00           H  
HETATM   29  H4  UNL     1       0.126   0.123  -2.387  1.00  0.00           H  
HETATM   30  H5  UNL     1       0.971  -1.508   0.107  1.00  0.00           H  
HETATM   31  H6  UNL     1       1.993  -1.136  -1.285  1.00  0.00           H  
HETATM   32  H7  UNL     1       1.813   1.290  -0.787  1.00  0.00           H  
HETATM   33  H8  UNL     1       0.730   0.908   0.659  1.00  0.00           H  
HETATM   34  H9  UNL     1       1.749  -0.312   2.623  1.00  0.00           H  
HETATM   35  H10 UNL     1       3.815  -0.731   3.860  1.00  0.00           H  
HETATM   36  H11 UNL     1       7.142  -0.333   2.555  1.00  0.00           H  
HETATM   37  H12 UNL     1       8.956   0.126  -1.294  1.00  0.00           H  
HETATM   38  H13 UNL     1       4.091   0.786  -0.806  1.00  0.00           H  
HETATM   39  H14 UNL     1      -3.740  -0.350   1.029  1.00  0.00           H  
HETATM   40  H15 UNL     1      -3.024   1.342   0.801  1.00  0.00           H  
HETATM   41  H16 UNL     1      -5.145   1.519   1.812  1.00  0.00           H  
HETATM   42  H17 UNL     1      -5.260   2.090   0.075  1.00  0.00           H  
HETATM   43  H18 UNL     1      -5.965  -0.705   1.017  1.00  0.00           H  
HETATM   44  H19 UNL     1      -7.738   1.369   0.090  1.00  0.00           H  
HETATM   45  H20 UNL     1      -7.035   0.384  -1.541  1.00  0.00           H  
HETATM   46  H21 UNL     1      -6.242  -1.176  -1.242  1.00  0.00           H  
HETATM   47  H22 UNL     1      -4.793  -0.121  -2.715  1.00  0.00           H  
HETATM   48  H23 UNL     1      -5.079   1.493  -2.029  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   19
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8    8   18
CONECT    8    9   34
CONECT    9   10   10   35
CONECT   10   11   12
CONECT   11   36
CONECT   12   13   18   18
CONECT   13   14
CONECT   14   15   15   16   16
CONECT   14   17
CONECT   17   37
CONECT   18   38
CONECT   19   20   25
CONECT   20   21   39   40
CONECT   21   22   41   42
CONECT   22   23   24   43
CONECT   23   44
CONECT   24   25   45   46
CONECT   25   47   48
END

HMDB0304921
     RDKit          3D

48 49  0  0  0  0  0  0  0  0999 V2000
   -2.4160   -0.3125   -2.7235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4848   -0.0632   -1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2221   -0.1924   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0621   -0.6031   -1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637   -0.7203   -0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493    0.5421    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7673    0.2722    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792   -0.1480    2.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8423   -0.3914    2.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0896   -0.2167    2.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2466   -0.4715    3.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1743    0.2066    0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203    0.3754    0.3969 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2366   -0.8993   -0.4192 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.0806   -2.1314    0.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519   -1.0717   -1.7437 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8632   -0.5696   -0.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991    0.4489    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147    0.3096   -0.9414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7787    0.5942    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1338    1.2245    0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1772    0.1805    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4181    0.7214    0.7678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1436   -0.0672   -1.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9025    0.4187   -1.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863   -0.9040    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035    0.8471   -0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864   -1.5814   -2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261    0.1230   -2.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9708   -1.5080    0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9929   -1.1362   -1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8135    1.2903   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7297    0.9080    0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -0.3116    2.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8149   -0.7308    3.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1415   -0.3329    2.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9563    0.1261   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0910    0.7857   -0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7395   -0.3505    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241    1.3423    0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1450    1.5187    1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2601    2.0900    0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9649   -0.7045    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7381    1.3687    0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0345    0.3838   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2422   -1.1755   -1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7933   -0.1212   -2.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0787    1.4926   -2.0293 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
 22 24  1  0
 24 25  1  0
 18  7  1  0
 25 19  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 17 37  1  0
 18 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Hydroxydesmethyltetrahydropiperine sulfuric acid	Generator
Hydroxydesmethyltetrahydropiperine sulphate	Generator
Hydroxydesmethyltetrahydropiperine sulphuric acid	Generator
{2-hydroxy-5-[5-(4-hydroxypiperidin-1-yl)-5-oxopentyl]phenyl}oxidanesulfonate	HMDB
{2-hydroxy-5-[5-(4-hydroxypiperidin-1-yl)-5-oxopentyl]phenyl}oxidanesulphonate	HMDB
{2-hydroxy-5-[5-(4-hydroxypiperidin-1-yl)-5-oxopentyl]phenyl}oxidanesulphonic acid	HMDB

Chemical Formula

C₁₆H₂₃NO₇S

Average Molecular Weight

373.42

Monoisotopic Molecular Weight

373.119523259

IUPAC Name

{2-hydroxy-5-[5-(4-hydroxypiperidin-1-yl)-5-oxopentyl]phenyl}oxidanesulfonic acid

Traditional Name

{2-hydroxy-5-[5-(4-hydroxypiperidin-1-yl)-5-oxopentyl]phenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OC1CCN(CC1)C(=O)CCCCC1=CC(OS(O)(=O)=O)=C(O)C=C1

InChI Identifier

InChI=1S/C16H23NO7S/c18-13-7-9-17(10-8-13)16(20)4-2-1-3-12-5-6-14(19)15(11-12)24-25(21,22)23/h5-6,11,13,18-19H,1-4,7-10H2,(H,21,22,23)

InChI Key

AMKBCTSEBOUHCV-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
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Piperidine
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Secondary alcohol
Carboxamide group
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	-0.16	ALOGPS
logP	-0.42	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-0.65	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	124.37 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	90.46 m³·mol⁻¹	ChemAxon
Polarizability	37.28 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	185.153	32859911
AllCCS	[M+H-H2O]+	182.394	32859911
AllCCS	[M+Na]+	188.427	32859911
AllCCS	[M+NH4]+	187.698	32859911
AllCCS	[M-H]-	183.337	32859911
AllCCS	[M+Na-2H]-	183.818	32859911
AllCCS	[M+HCOO]-	184.489	32859911
DeepCCS	[M+H]+	192.021	30932474
DeepCCS	[M-H]-	188.574	30932474
DeepCCS	[M-2H]-	224.546	30932474
DeepCCS	[M+Na]+	200.836	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydroxydesmethyltetrahydropiperine sulfate,1TMS,isomer #1	C[Si](C)(C)OC1CCN(C(=O)CCCCC2=CC=C(O)C(OS(=O)(=O)O)=C2)CC1	3355.1	Semi standard non polar	33892256
Hydroxydesmethyltetrahydropiperine sulfate,1TMS,isomer #1	C[Si](C)(C)OC1CCN(C(=O)CCCCC2=CC=C(O)C(OS(=O)(=O)O)=C2)CC1	3165.2	Standard non polar	33892256
Hydroxydesmethyltetrahydropiperine sulfate,1TMS,isomer #1	C[Si](C)(C)OC1CCN(C(=O)CCCCC2=CC=C(O)C(OS(=O)(=O)O)=C2)CC1	4749.5	Standard polar	33892256
Hydroxydesmethyltetrahydropiperine sulfate,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CCCCC(=O)N2CCC(O)CC2)C=C1OS(=O)(=O)O	3395.0	Semi standard non polar	33892256
Hydroxydesmethyltetrahydropiperine sulfate,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CCCCC(=O)N2CCC(O)CC2)C=C1OS(=O)(=O)O	3105.2	Standard non polar	33892256
Hydroxydesmethyltetrahydropiperine sulfate,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CCCCC(=O)N2CCC(O)CC2)C=C1OS(=O)(=O)O	4642.2	Standard polar	33892256
Hydroxydesmethyltetrahydropiperine sulfate,1TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)OC1=CC(CCCCC(=O)N2CCC(O)CC2)=CC=C1O	3398.9	Semi standard non polar	33892256
Hydroxydesmethyltetrahydropiperine sulfate,1TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)OC1=CC(CCCCC(=O)N2CCC(O)CC2)=CC=C1O	3111.1	Standard non polar	33892256
Hydroxydesmethyltetrahydropiperine sulfate,1TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)OC1=CC(CCCCC(=O)N2CCC(O)CC2)=CC=C1O	4688.1	Standard polar	33892256
Hydroxydesmethyltetrahydropiperine sulfate,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCCCC(=O)N2CCC(O[Si](C)(C)C)CC2)C=C1OS(=O)(=O)O	3331.8	Semi standard non polar	33892256
Hydroxydesmethyltetrahydropiperine sulfate,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCCCC(=O)N2CCC(O[Si](C)(C)C)CC2)C=C1OS(=O)(=O)O	3262.2	Standard non polar	33892256
Hydroxydesmethyltetrahydropiperine sulfate,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCCCC(=O)N2CCC(O[Si](C)(C)C)CC2)C=C1OS(=O)(=O)O	4255.0	Standard polar	33892256
Hydroxydesmethyltetrahydropiperine sulfate,2TMS,isomer #2	C[Si](C)(C)OC1CCN(C(=O)CCCCC2=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C2)CC1	3281.1	Semi standard non polar	33892256
Hydroxydesmethyltetrahydropiperine sulfate,2TMS,isomer #2	C[Si](C)(C)OC1CCN(C(=O)CCCCC2=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C2)CC1	3288.9	Standard non polar	33892256
Hydroxydesmethyltetrahydropiperine sulfate,2TMS,isomer #2	C[Si](C)(C)OC1CCN(C(=O)CCCCC2=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C2)CC1	4345.6	Standard polar	33892256
Hydroxydesmethyltetrahydropiperine sulfate,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CCCCC(=O)N2CCC(O)CC2)C=C1OS(=O)(=O)O[Si](C)(C)C	3367.1	Semi standard non polar	33892256
Hydroxydesmethyltetrahydropiperine sulfate,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CCCCC(=O)N2CCC(O)CC2)C=C1OS(=O)(=O)O[Si](C)(C)C	3215.1	Standard non polar	33892256
Hydroxydesmethyltetrahydropiperine sulfate,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CCCCC(=O)N2CCC(O)CC2)C=C1OS(=O)(=O)O[Si](C)(C)C	4296.4	Standard polar	33892256
Hydroxydesmethyltetrahydropiperine sulfate,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCCCC(=O)N2CCC(O[Si](C)(C)C)CC2)C=C1OS(=O)(=O)O[Si](C)(C)C	3297.3	Semi standard non polar	33892256
Hydroxydesmethyltetrahydropiperine sulfate,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCCCC(=O)N2CCC(O[Si](C)(C)C)CC2)C=C1OS(=O)(=O)O[Si](C)(C)C	3352.4	Standard non polar	33892256
Hydroxydesmethyltetrahydropiperine sulfate,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCCCC(=O)N2CCC(O[Si](C)(C)C)CC2)C=C1OS(=O)(=O)O[Si](C)(C)C	3975.9	Standard polar	33892256
Hydroxydesmethyltetrahydropiperine sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CCN(C(=O)CCCCC2=CC=C(O)C(OS(=O)(=O)O)=C2)CC1	3628.7	Semi standard non polar	33892256
Hydroxydesmethyltetrahydropiperine sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CCN(C(=O)CCCCC2=CC=C(O)C(OS(=O)(=O)O)=C2)CC1	3448.7	Standard non polar	33892256
Hydroxydesmethyltetrahydropiperine sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CCN(C(=O)CCCCC2=CC=C(O)C(OS(=O)(=O)O)=C2)CC1	4741.7	Standard polar	33892256
Hydroxydesmethyltetrahydropiperine sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CCCCC(=O)N2CCC(O)CC2)C=C1OS(=O)(=O)O	3661.3	Semi standard non polar	33892256
Hydroxydesmethyltetrahydropiperine sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CCCCC(=O)N2CCC(O)CC2)C=C1OS(=O)(=O)O	3378.9	Standard non polar	33892256
Hydroxydesmethyltetrahydropiperine sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CCCCC(=O)N2CCC(O)CC2)C=C1OS(=O)(=O)O	4649.9	Standard polar	33892256
Hydroxydesmethyltetrahydropiperine sulfate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC(CCCCC(=O)N2CCC(O)CC2)=CC=C1O	3639.8	Semi standard non polar	33892256
Hydroxydesmethyltetrahydropiperine sulfate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC(CCCCC(=O)N2CCC(O)CC2)=CC=C1O	3377.8	Standard non polar	33892256
Hydroxydesmethyltetrahydropiperine sulfate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC(CCCCC(=O)N2CCC(O)CC2)=CC=C1O	4693.2	Standard polar	33892256
Hydroxydesmethyltetrahydropiperine sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCCCC(=O)N2CCC(O[Si](C)(C)C(C)(C)C)CC2)C=C1OS(=O)(=O)O	3845.1	Semi standard non polar	33892256
Hydroxydesmethyltetrahydropiperine sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCCCC(=O)N2CCC(O[Si](C)(C)C(C)(C)C)CC2)C=C1OS(=O)(=O)O	3802.1	Standard non polar	33892256
Hydroxydesmethyltetrahydropiperine sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCCCC(=O)N2CCC(O[Si](C)(C)C(C)(C)C)CC2)C=C1OS(=O)(=O)O	4268.1	Standard polar	33892256
Hydroxydesmethyltetrahydropiperine sulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1CCN(C(=O)CCCCC2=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2)CC1	3798.5	Semi standard non polar	33892256
Hydroxydesmethyltetrahydropiperine sulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1CCN(C(=O)CCCCC2=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2)CC1	3830.7	Standard non polar	33892256
Hydroxydesmethyltetrahydropiperine sulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1CCN(C(=O)CCCCC2=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2)CC1	4315.6	Standard polar	33892256
Hydroxydesmethyltetrahydropiperine sulfate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CCCCC(=O)N2CCC(O)CC2)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	3860.1	Semi standard non polar	33892256
Hydroxydesmethyltetrahydropiperine sulfate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CCCCC(=O)N2CCC(O)CC2)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	3747.4	Standard non polar	33892256
Hydroxydesmethyltetrahydropiperine sulfate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CCCCC(=O)N2CCC(O)CC2)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4294.1	Standard polar	33892256
Hydroxydesmethyltetrahydropiperine sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCCCC(=O)N2CCC(O[Si](C)(C)C(C)(C)C)CC2)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	3986.0	Semi standard non polar	33892256
Hydroxydesmethyltetrahydropiperine sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCCCC(=O)N2CCC(O[Si](C)(C)C(C)(C)C)CC2)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4134.4	Standard non polar	33892256
Hydroxydesmethyltetrahydropiperine sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCCCC(=O)N2CCC(O[Si](C)(C)C(C)(C)C)CC2)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4023.8	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxydesmethyltetrahydropiperine sulfate 10V, Positive-QTOF	splash10-00di-0129000000-50c8b54180396f02050d	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxydesmethyltetrahydropiperine sulfate 20V, Positive-QTOF	splash10-0g1l-0793000000-2e59f26c7cd3b952efb3	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxydesmethyltetrahydropiperine sulfate 40V, Positive-QTOF	splash10-0002-1900000000-364e14880e19c328bc17	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxydesmethyltetrahydropiperine sulfate 10V, Negative-QTOF	splash10-00di-0009000000-564efcabd0484d3d3956	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxydesmethyltetrahydropiperine sulfate 20V, Negative-QTOF	splash10-00dm-3209000000-72eb7ffdf62ddd6bf0c1	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxydesmethyltetrahydropiperine sulfate 40V, Negative-QTOF	splash10-0gwb-6239000000-338837df51dc290776de	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

157010385

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 Hydroxydesmethyltetrahydropiperine sulfate (HMDB0304921)

MOL for HMDB0304921 (Hydroxydesmethyltetrahydropiperine sulfate)

3D MOL for HMDB0304921 (Hydroxydesmethyltetrahydropiperine sulfate)

3D SDF for HMDB0304921 (Hydroxydesmethyltetrahydropiperine sulfate)

3D-SDF for HMDB0304921 (Hydroxydesmethyltetrahydropiperine sulfate)

PDB for HMDB0304921 (Hydroxydesmethyltetrahydropiperine sulfate)

3D PDB for HMDB0304921 (Hydroxydesmethyltetrahydropiperine sulfate)

SMILES for HMDB0304921 (Hydroxydesmethyltetrahydropiperine sulfate)

INCHI for HMDB0304921 (Hydroxydesmethyltetrahydropiperine sulfate)

Structure for HMDB0304921 (Hydroxydesmethyltetrahydropiperine sulfate)

3D Structure for HMDB0304921 (Hydroxydesmethyltetrahydropiperine sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra