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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:43:47 UTC

Update Date

2022-03-07 02:55:45 UTC

HMDB ID

HMDB0038414

Secondary Accession Numbers

HMDB38414

Metabolite Identification

Common Name

Pentyl glucosinolate

Description

Pentyl glucosinolate belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Pentyl glucosinolate has been detected, but not quantified in, a few different foods, such as brassicas, horseradishes (Armoracia rusticana), and radishes (Raphanus sativus). This could make pentyl glucosinolate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Pentyl glucosinolate.

Structure

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

HMDB0038414
     RDKit          3D
Pentyl glucosinolate
 47 47  0  0  0  0  0  0  0  0999 V2000
   -4.4673   -1.7134   -1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1486   -2.4141    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9748   -1.7945    0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2227   -0.3717    1.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125    0.2954    1.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183    0.3493    1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4140    1.5027    0.7351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1402    2.6360    0.8909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8699    3.5120   -0.3476 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.0420    2.7631   -0.9631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267    3.8344   -1.4707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5161    4.9142    0.3267 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076   -1.1380    0.9932 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6639   -0.8926    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -0.1122    0.8710 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321    0.5943    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5327    1.1406    1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804    1.9934    1.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512   -0.1971   -1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5630   -1.3833   -0.6733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178   -0.4205   -1.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113   -1.5767   -2.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701   -0.4261   -1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002   -1.4067   -1.9533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4193   -2.1804   -1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6760   -0.6455   -1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073   -1.9477   -2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0089   -2.5127    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8265   -3.4537   -0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8059   -2.3926    1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677   -1.9297    0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1424   -0.2394    1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3826    0.1835    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315   -0.2514    2.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271    1.3621    2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3616    4.6385    0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438   -1.9128    0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983    1.4759   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1242    0.3690    1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2245    1.7131    0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900    2.6059    2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7148    0.4228   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0836   -1.3416    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    0.4210   -2.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3357   -2.3374   -2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9837    0.5573   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985   -2.2925   -1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
 12 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
M  END


  Mrv0541 05061310262D          

 24 24  0  0  0  0            999 V2000
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  2  0  0  0  0
 14  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 21  7  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23  8  1  0  0  0  0
 23 12  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  2  0  0  0  0
 24 20  2  0  0  0  0
 24 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038414

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H23NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8+

> <INCHI_KEY>
HWFSIYKVSPYQJX-MDWZMJQESA-N

> <FORMULA>
C12H23NO9S2

> <MOLECULAR_WEIGHT>
389.442

> <EXACT_MASS>
389.081422719

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
37.89901340879992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(E)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hexylidene)amino]oxy}sulfonic acid

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-1.9245913098606175

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.447675813747264

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.460792623619187

> <JCHEM_PKA_STRONGEST_BASIC>
-0.22547848819022132

> <JCHEM_POLAR_SURFACE_AREA>
166.10999999999999

> <JCHEM_REFRACTIVITY>
83.85499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(E)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hexylidene)amino]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038414
     RDKit          3D
Pentyl glucosinolate
 47 47  0  0  0  0  0  0  0  0999 V2000
   -4.4673   -1.7134   -1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1486   -2.4141    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9748   -1.7945    0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2227   -0.3717    1.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125    0.2954    1.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183    0.3493    1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4140    1.5027    0.7351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1402    2.6360    0.8909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8699    3.5120   -0.3476 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.0420    2.7631   -0.9631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267    3.8344   -1.4707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5161    4.9142    0.3267 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076   -1.1380    0.9932 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6639   -0.8926    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -0.1122    0.8710 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321    0.5943    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5327    1.1406    1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804    1.9934    1.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512   -0.1971   -1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5630   -1.3833   -0.6733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178   -0.4205   -1.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113   -1.5767   -2.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701   -0.4261   -1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002   -1.4067   -1.9533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4193   -2.1804   -1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6760   -0.6455   -1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073   -1.9477   -2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0089   -2.5127    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8265   -3.4537   -0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8059   -2.3926    1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677   -1.9297    0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1424   -0.2394    1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3826    0.1835    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315   -0.2514    2.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271    1.3621    2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3616    4.6385    0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438   -1.9128    0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983    1.4759   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1242    0.3690    1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2245    1.7131    0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900    2.6059    2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7148    0.4228   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0836   -1.3416    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    0.4210   -2.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3357   -2.3374   -2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9837    0.5573   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985   -2.2925   -1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
 12 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.671   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       8.002  10.780   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      16.004   9.240   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      14.671  11.550   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      12.003  13.090   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.336  11.550   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       8.208  13.090   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.128  13.090   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.668  14.630   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      12.003   8.470   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.668  11.550   0.000  0.00  0.00           O+0
HETATM   23  S   UNK     0       9.336   8.470   0.000  0.00  0.00           S+0
HETATM   24  S   UNK     0       6.668  13.090   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    8                                                       
CONECT    6    7   14                                                       
CONECT    7    6    9   21                                                  
CONECT    8    5   13   23                                                  
CONECT    9    7   10   15                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   21   23                                                  
CONECT   13    8   22                                                       
CONECT   14    6                                                            
CONECT   15    9                                                            
CONECT   16   10                                                            
CONECT   17   11                                                            
CONECT   18   24                                                            
CONECT   19   24                                                            
CONECT   20   24                                                            
CONECT   21    7   12                                                       
CONECT   22   13   24                                                       
CONECT   23    8   12                                                       
CONECT   24   18   19   20   22                                             
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0038414
HETATM    1  C1  UNL     1      -4.467  -1.713  -1.247  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.149  -2.414   0.035  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.975  -1.794   0.774  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.223  -0.372   1.132  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.113   0.295   1.885  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.818   0.349   1.185  1.00  0.00           C  
HETATM    7  N1  UNL     1      -0.414   1.503   0.735  1.00  0.00           N  
HETATM    8  O1  UNL     1      -1.140   2.636   0.891  1.00  0.00           O  
HETATM    9  S1  UNL     1      -1.870   3.512  -0.348  1.00  0.00           S  
HETATM   10  O2  UNL     1      -3.042   2.763  -0.963  1.00  0.00           O  
HETATM   11  O3  UNL     1      -0.927   3.834  -1.471  1.00  0.00           O  
HETATM   12  O4  UNL     1      -2.516   4.914   0.327  1.00  0.00           O  
HETATM   13  S2  UNL     1       0.108  -1.138   0.993  1.00  0.00           S  
HETATM   14  C7  UNL     1       1.664  -0.893   0.112  1.00  0.00           C  
HETATM   15  O5  UNL     1       2.492  -0.112   0.871  1.00  0.00           O  
HETATM   16  C8  UNL     1       3.432   0.594   0.126  1.00  0.00           C  
HETATM   17  C9  UNL     1       4.533   1.141   1.006  1.00  0.00           C  
HETATM   18  O6  UNL     1       3.980   1.993   1.947  1.00  0.00           O  
HETATM   19  C10 UNL     1       3.951  -0.197  -1.043  1.00  0.00           C  
HETATM   20  O7  UNL     1       4.563  -1.383  -0.673  1.00  0.00           O  
HETATM   21  C11 UNL     1       2.818  -0.421  -1.987  1.00  0.00           C  
HETATM   22  O8  UNL     1       3.011  -1.577  -2.746  1.00  0.00           O  
HETATM   23  C12 UNL     1       1.470  -0.426  -1.297  1.00  0.00           C  
HETATM   24  O9  UNL     1       0.700  -1.407  -1.953  1.00  0.00           O  
HETATM   25  H1  UNL     1      -5.419  -2.180  -1.629  1.00  0.00           H  
HETATM   26  H2  UNL     1      -4.676  -0.646  -1.159  1.00  0.00           H  
HETATM   27  H3  UNL     1      -3.707  -1.948  -2.021  1.00  0.00           H  
HETATM   28  H4  UNL     1      -5.009  -2.513   0.705  1.00  0.00           H  
HETATM   29  H5  UNL     1      -3.827  -3.454  -0.236  1.00  0.00           H  
HETATM   30  H6  UNL     1      -2.806  -2.393   1.685  1.00  0.00           H  
HETATM   31  H7  UNL     1      -2.068  -1.930   0.131  1.00  0.00           H  
HETATM   32  H8  UNL     1      -4.142  -0.239   1.758  1.00  0.00           H  
HETATM   33  H9  UNL     1      -3.383   0.183   0.179  1.00  0.00           H  
HETATM   34  H10 UNL     1      -2.031  -0.251   2.862  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.427   1.362   2.092  1.00  0.00           H  
HETATM   36  H12 UNL     1      -3.362   4.639   0.776  1.00  0.00           H  
HETATM   37  H13 UNL     1       2.144  -1.913   0.047  1.00  0.00           H  
HETATM   38  H14 UNL     1       2.898   1.476  -0.292  1.00  0.00           H  
HETATM   39  H15 UNL     1       5.124   0.369   1.507  1.00  0.00           H  
HETATM   40  H16 UNL     1       5.224   1.713   0.344  1.00  0.00           H  
HETATM   41  H17 UNL     1       4.690   2.606   2.250  1.00  0.00           H  
HETATM   42  H18 UNL     1       4.715   0.423  -1.555  1.00  0.00           H  
HETATM   43  H19 UNL     1       5.084  -1.342   0.141  1.00  0.00           H  
HETATM   44  H20 UNL     1       2.790   0.421  -2.712  1.00  0.00           H  
HETATM   45  H21 UNL     1       3.336  -2.337  -2.208  1.00  0.00           H  
HETATM   46  H22 UNL     1       0.984   0.557  -1.299  1.00  0.00           H  
HETATM   47  H23 UNL     1       0.798  -2.293  -1.504  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7    7   13
CONECT    7    8
CONECT    8    9
CONECT    9   10   10   11   11
CONECT    9   12
CONECT   12   36
CONECT   13   14
CONECT   14   15   23   37
CONECT   15   16
CONECT   16   17   19   38
CONECT   17   18   39   40
CONECT   18   41
CONECT   19   20   21   42
CONECT   20   43
CONECT   21   22   23   44
CONECT   22   45
CONECT   23   24   46
CONECT   24   47
END

HMDB0038414
     RDKit          3D
Pentyl glucosinolate
 47 47  0  0  0  0  0  0  0  0999 V2000
   -4.4673   -1.7134   -1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1486   -2.4141    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9748   -1.7945    0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2227   -0.3717    1.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125    0.2954    1.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183    0.3493    1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4140    1.5027    0.7351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1402    2.6360    0.8909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8699    3.5120   -0.3476 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.0420    2.7631   -0.9631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267    3.8344   -1.4707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5161    4.9142    0.3267 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076   -1.1380    0.9932 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6639   -0.8926    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -0.1122    0.8710 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321    0.5943    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5327    1.1406    1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804    1.9934    1.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512   -0.1971   -1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5630   -1.3833   -0.6733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178   -0.4205   -1.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113   -1.5767   -2.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701   -0.4261   -1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002   -1.4067   -1.9533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4193   -2.1804   -1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6760   -0.6455   -1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073   -1.9477   -2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0089   -2.5127    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8265   -3.4537   -0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8059   -2.3926    1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677   -1.9297    0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1424   -0.2394    1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3826    0.1835    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315   -0.2514    2.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271    1.3621    2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3616    4.6385    0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438   -1.9128    0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983    1.4759   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1242    0.3690    1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2245    1.7131    0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900    2.6059    2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7148    0.4228   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0836   -1.3416    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    0.4210   -2.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3357   -2.3374   -2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9837    0.5573   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985   -2.2925   -1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
 12 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Pentyl glucosinolic acid	Generator
1-thio-b-D-Glucopyranose 1-[N-(sulfooxy)hexanimidate], 9ci	HMDB
N-Pentyl glucosinolate	HMDB
{[(e)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hexylidene)amino]oxy}sulfonate	Generator
{[(e)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}hexylidene)amino]oxy}sulphonate	Generator
{[(e)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}hexylidene)amino]oxy}sulphonic acid	Generator

Chemical Formula

C₁₂H₂₃NO₉S₂

Average Molecular Weight

389.442

Monoisotopic Molecular Weight

389.081422719

IUPAC Name

{[(E)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hexylidene)amino]oxy}sulfonic acid

Traditional Name

[(E)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hexylidene)amino]oxysulfonic acid

CAS Registry Number

127929-24-2

SMILES

CCCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O

InChI Identifier

InChI=1S/C12H23NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8+

InChI Key

HWFSIYKVSPYQJX-MDWZMJQESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Alkylglucosinolates

Alternative Parents

Substituents

Alkylglucosinolate
Glycosyl compound
S-glycosyl compound
Oxane
Monothioacetal
Organic sulfuric acid or derivatives
Secondary alcohol
Polyol
Oxacycle
Organoheterocyclic compound
Sulfenyl compound
Alcohol
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Organic oxide
Primary alcohol
Organic nitrogen compound
Organopnictogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038414)
Cytoplasm (HMDB: HMDB0038414)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038414)

Source

Exogenous

Exogenous (HMDB: HMDB0038414)

Food

Food (HMDB: HMDB0038414)

Herb and spice

Spice

Horseradish (FooDB: FOOD00018)

Vegetable

Root vegetable

Radish (FooDB: FOOD00153)

Brassica

Brassicas (FooDB: FOOD00857)

Endogenous

Plant

Plant (HMDB: HMDB0038414)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038414)

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	8.35 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-1.9	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	-3.5	ChemAxon
pKa (Strongest Basic)	-0.23	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	166.11 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	83.86 m³·mol⁻¹	ChemAxon
Polarizability	37.9 Å³	ChemAxon
Number of Rings	1	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
DeepCCS	[M+H]+	193.517	30932474
DeepCCS	[M-H]-	191.159	30932474
DeepCCS	[M-2H]-	224.045	30932474
DeepCCS	[M+Na]+	199.611	30932474
AllCCS	[M+H]+	185.3	32859911
AllCCS	[M+H-H2O]+	182.9	32859911
AllCCS	[M+NH4]+	187.5	32859911
AllCCS	[M+Na]+	188.1	32859911
AllCCS	[M-H]-	179.9	32859911
AllCCS	[M+Na-2H]-	180.3	32859911
AllCCS	[M+HCOO]-	180.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pentyl glucosinolate	CCCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O	4770.8	Standard polar	33892256
Pentyl glucosinolate	CCCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O	2444.9	Standard non polar	33892256
Pentyl glucosinolate	CCCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O	3063.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pentyl glucosinolate,1TMS,isomer #1	CCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3063.2	Semi standard non polar	33892256
Pentyl glucosinolate,1TMS,isomer #2	CCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3031.8	Semi standard non polar	33892256
Pentyl glucosinolate,1TMS,isomer #3	CCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3027.3	Semi standard non polar	33892256
Pentyl glucosinolate,1TMS,isomer #4	CCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3043.4	Semi standard non polar	33892256
Pentyl glucosinolate,1TMS,isomer #5	CCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O)C1O	3086.2	Semi standard non polar	33892256
Pentyl glucosinolate,2TMS,isomer #1	CCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3018.1	Semi standard non polar	33892256
Pentyl glucosinolate,2TMS,isomer #10	CCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3020.1	Semi standard non polar	33892256
Pentyl glucosinolate,2TMS,isomer #2	CCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3018.3	Semi standard non polar	33892256
Pentyl glucosinolate,2TMS,isomer #3	CCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3014.5	Semi standard non polar	33892256
Pentyl glucosinolate,2TMS,isomer #4	CCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3030.0	Semi standard non polar	33892256
Pentyl glucosinolate,2TMS,isomer #5	CCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3031.5	Semi standard non polar	33892256
Pentyl glucosinolate,2TMS,isomer #6	CCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3015.1	Semi standard non polar	33892256
Pentyl glucosinolate,2TMS,isomer #7	CCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3019.8	Semi standard non polar	33892256
Pentyl glucosinolate,2TMS,isomer #8	CCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3015.9	Semi standard non polar	33892256
Pentyl glucosinolate,2TMS,isomer #9	CCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3019.4	Semi standard non polar	33892256
Pentyl glucosinolate,3TMS,isomer #1	CCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2954.0	Semi standard non polar	33892256
Pentyl glucosinolate,3TMS,isomer #10	CCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2949.4	Semi standard non polar	33892256
Pentyl glucosinolate,3TMS,isomer #2	CCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2935.4	Semi standard non polar	33892256
Pentyl glucosinolate,3TMS,isomer #3	CCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2957.4	Semi standard non polar	33892256
Pentyl glucosinolate,3TMS,isomer #4	CCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2946.6	Semi standard non polar	33892256
Pentyl glucosinolate,3TMS,isomer #5	CCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2970.5	Semi standard non polar	33892256
Pentyl glucosinolate,3TMS,isomer #6	CCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2955.3	Semi standard non polar	33892256
Pentyl glucosinolate,3TMS,isomer #7	CCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2944.0	Semi standard non polar	33892256
Pentyl glucosinolate,3TMS,isomer #8	CCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2973.8	Semi standard non polar	33892256
Pentyl glucosinolate,3TMS,isomer #9	CCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2966.9	Semi standard non polar	33892256
Pentyl glucosinolate,4TMS,isomer #1	CCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2916.4	Semi standard non polar	33892256
Pentyl glucosinolate,4TMS,isomer #2	CCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2941.0	Semi standard non polar	33892256
Pentyl glucosinolate,4TMS,isomer #3	CCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2933.2	Semi standard non polar	33892256
Pentyl glucosinolate,4TMS,isomer #4	CCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2939.1	Semi standard non polar	33892256
Pentyl glucosinolate,4TMS,isomer #5	CCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2911.6	Semi standard non polar	33892256
Pentyl glucosinolate,5TMS,isomer #1	CCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2893.4	Semi standard non polar	33892256
Pentyl glucosinolate,5TMS,isomer #1	CCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3313.1	Standard non polar	33892256
Pentyl glucosinolate,1TBDMS,isomer #1	CCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3294.1	Semi standard non polar	33892256
Pentyl glucosinolate,1TBDMS,isomer #2	CCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3282.0	Semi standard non polar	33892256
Pentyl glucosinolate,1TBDMS,isomer #3	CCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3279.3	Semi standard non polar	33892256
Pentyl glucosinolate,1TBDMS,isomer #4	CCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3289.9	Semi standard non polar	33892256
Pentyl glucosinolate,1TBDMS,isomer #5	CCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O)C1O	3320.9	Semi standard non polar	33892256
Pentyl glucosinolate,2TBDMS,isomer #1	CCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3414.6	Semi standard non polar	33892256
Pentyl glucosinolate,2TBDMS,isomer #10	CCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3450.2	Semi standard non polar	33892256
Pentyl glucosinolate,2TBDMS,isomer #2	CCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3446.9	Semi standard non polar	33892256
Pentyl glucosinolate,2TBDMS,isomer #3	CCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3410.4	Semi standard non polar	33892256
Pentyl glucosinolate,2TBDMS,isomer #4	CCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3454.0	Semi standard non polar	33892256
Pentyl glucosinolate,2TBDMS,isomer #5	CCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3444.4	Semi standard non polar	33892256
Pentyl glucosinolate,2TBDMS,isomer #6	CCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3432.5	Semi standard non polar	33892256
Pentyl glucosinolate,2TBDMS,isomer #7	CCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3445.3	Semi standard non polar	33892256
Pentyl glucosinolate,2TBDMS,isomer #8	CCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3435.7	Semi standard non polar	33892256
Pentyl glucosinolate,2TBDMS,isomer #9	CCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3444.8	Semi standard non polar	33892256
Pentyl glucosinolate,3TBDMS,isomer #1	CCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3595.4	Semi standard non polar	33892256
Pentyl glucosinolate,3TBDMS,isomer #10	CCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3574.7	Semi standard non polar	33892256
Pentyl glucosinolate,3TBDMS,isomer #2	CCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3561.7	Semi standard non polar	33892256
Pentyl glucosinolate,3TBDMS,isomer #3	CCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3581.9	Semi standard non polar	33892256
Pentyl glucosinolate,3TBDMS,isomer #4	CCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3577.3	Semi standard non polar	33892256
Pentyl glucosinolate,3TBDMS,isomer #5	CCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3610.9	Semi standard non polar	33892256
Pentyl glucosinolate,3TBDMS,isomer #6	CCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3569.5	Semi standard non polar	33892256
Pentyl glucosinolate,3TBDMS,isomer #7	CCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3560.5	Semi standard non polar	33892256
Pentyl glucosinolate,3TBDMS,isomer #8	CCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3591.9	Semi standard non polar	33892256
Pentyl glucosinolate,3TBDMS,isomer #9	CCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3583.2	Semi standard non polar	33892256
Pentyl glucosinolate,4TBDMS,isomer #1	CCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3702.2	Semi standard non polar	33892256
Pentyl glucosinolate,4TBDMS,isomer #2	CCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3765.2	Semi standard non polar	33892256
Pentyl glucosinolate,4TBDMS,isomer #3	CCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3746.7	Semi standard non polar	33892256
Pentyl glucosinolate,4TBDMS,isomer #4	CCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3746.8	Semi standard non polar	33892256
Pentyl glucosinolate,4TBDMS,isomer #5	CCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3711.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pentyl glucosinolate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fk9-9615000000-fc296cd0ba0e490c99d4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentyl glucosinolate GC-MS (4 TMS) - 70eV, Positive	splash10-03di-4111119000-3c64d51c6aa19233d376	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentyl glucosinolate 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 - Pentyl glucosinolate 10V, Positive-QTOF	splash10-00fv-4659000000-8bd24c6154ebdb9c3d91	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentyl glucosinolate 20V, Positive-QTOF	splash10-06w9-4970000000-aac7ea77110ca7038e63	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentyl glucosinolate 40V, Positive-QTOF	splash10-05fu-9000000000-4bbe96b0cb18de7a22ce	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentyl glucosinolate 10V, Negative-QTOF	splash10-004i-3491000000-36336258a93f81c4817f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentyl glucosinolate 20V, Negative-QTOF	splash10-0006-9810000000-5fc1f0e431db329df464	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentyl glucosinolate 40V, Negative-QTOF	splash10-01vo-4900000000-f801eb70ca9391117d1e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentyl glucosinolate 10V, Positive-QTOF	splash10-0006-0009000000-1ac25e1bae78caf8231b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentyl glucosinolate 20V, Positive-QTOF	splash10-0006-3259000000-a71ccd26e1e12c8bc1dd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentyl glucosinolate 40V, Positive-QTOF	splash10-056r-6960000000-54a4d0c7bf152199ea4f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentyl glucosinolate 10V, Negative-QTOF	splash10-000i-0009000000-8aa246bb8e2d322e992a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentyl glucosinolate 20V, Negative-QTOF	splash10-002r-8489000000-136b45e1f1ab853e1197	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentyl glucosinolate 40V, Negative-QTOF	splash10-001i-9600000000-ad588437ae552cc00573	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB017772

KNApSAcK ID

C00007853

Chemspider ID

35014572

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752362

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Pentyl glucosinolate (HMDB0038414)

MOL for HMDB0038414 (Pentyl glucosinolate)

3D MOL for HMDB0038414 (Pentyl glucosinolate)

3D SDF for HMDB0038414 (Pentyl glucosinolate)

3D-SDF for HMDB0038414 (Pentyl glucosinolate)

PDB for HMDB0038414 (Pentyl glucosinolate)

3D PDB for HMDB0038414 (Pentyl glucosinolate)

SMILES for HMDB0038414 (Pentyl glucosinolate)

INCHI for HMDB0038414 (Pentyl glucosinolate)

Structure for HMDB0038414 (Pentyl glucosinolate)

3D Structure for HMDB0038414 (Pentyl glucosinolate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra