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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 08:07:14 UTC

Update Date

2021-09-24 08:07:15 UTC

HMDB ID

HMDB0304219

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-methylthiopentyldesulfoglucosinolate

Description

5-methylthiopentyldesulfoglucosinolate is a member of the class of compounds known as thioglycosides. Thioglycosides are glycoside in which a sugar group is bonded through one carbon to another group via a S-glycosidic bond. 5-methylthiopentyldesulfoglucosinolate is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 5-methylthiopentyldesulfoglucosinolate can be found in a number of food items such as oval-leaf huckleberry, broad bean, adzuki bean, and cocoa bean, which makes 5-methylthiopentyldesulfoglucosinolate a potential biomarker for the consumption of these food products.

Structure

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

HMDB0304219
     RDKit          3D
5-methylthiopentyldesulfoglucosinolate
 47 47  0  0  0  0  0  0  0  0999 V2000
    6.8781    1.8254   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4314    2.7266   -0.7449 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9810    1.6208   -0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1847    0.4551   -1.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0564   -0.5476   -1.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455   -1.0927   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294   -2.1119    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167   -1.5632   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530   -2.0495   -1.2299 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275   -3.0913   -2.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734   -0.2214    0.6972 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257    0.2751    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2488    1.2942    0.8412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    1.4507    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878    1.5311    2.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9289    1.6966    3.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5347    0.4776    0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7351    1.1087    0.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0986   -0.2994   -0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9532    0.4910   -1.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285   -0.8899   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206   -1.7515    0.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6298    2.5829    0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6617    1.2010    0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551    1.1641   -0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0688    1.2468    0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0413    2.1388   -0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    0.8511   -2.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1700   -0.0278   -1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356   -0.0002   -1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3120   -1.3797   -2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8905   -1.6327    0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825   -0.3111    0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670   -3.0132   -0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449   -2.4403    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -3.2037   -2.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152    0.6905   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8648    2.4727    0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1973    0.6259    3.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782    2.3895    3.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4035    2.3304    2.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7620   -0.2690    1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3934    0.5183    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7971   -1.1401   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7844    0.5354   -2.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241   -1.4628   -1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8863   -1.2374    1.7671 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  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
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 17 18  1  0
 17 19  1  0
 19 20  1  0
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  1 23  1  0
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 21 46  1  0
 22 47  1  0
M  END

  Mrv1533005141521412D          

 22 22  0  0  0  0            999 V2000
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 S   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   -5.3625    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
    5.0013   -5.3625    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
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   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
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  4  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304219

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCCCCCC(SC1OC(CO)C(O)C(O)C1O)=NO

> <INCHI_IDENTIFIER>
InChI=1S/C13H25NO6S2/c1-21-6-4-2-3-5-9(14-19)22-13-12(18)11(17)10(16)8(7-15)20-13/h8,10-13,15-19H,2-7H2,1H3

> <INCHI_KEY>
HKIBRYCZLMJRFT-UHFFFAOYSA-N

> <FORMULA>
C13H25NO6S2

> <MOLECULAR_WEIGHT>
355.46

> <EXACT_MASS>
355.112329877

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.534984835169865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[1-(hydroxyimino)-6-(methylsulfanyl)hexyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
0.12059846066666671

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.5762133652762

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.695170018745788

> <JCHEM_PKA_STRONGEST_BASIC>
0.9424148501376748

> <JCHEM_POLAR_SURFACE_AREA>
122.74000000000002

> <JCHEM_REFRACTIVITY>
86.4715

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[1-(hydroxyimino)-6-(methylsulfanyl)hexyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304219
     RDKit          3D
5-methylthiopentyldesulfoglucosinolate
 47 47  0  0  0  0  0  0  0  0999 V2000
    6.8781    1.8254   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4314    2.7266   -0.7449 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9810    1.6208   -0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1847    0.4551   -1.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0564   -0.5476   -1.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455   -1.0927   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294   -2.1119    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167   -1.5632   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530   -2.0495   -1.2299 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275   -3.0913   -2.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734   -0.2214    0.6972 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257    0.2751    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2488    1.2942    0.8412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    1.4507    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878    1.5311    2.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9289    1.6966    3.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5347    0.4776    0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7351    1.1087    0.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0986   -0.2994   -0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9532    0.4910   -1.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285   -0.8899   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206   -1.7515    0.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6298    2.5829    0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6617    1.2010    0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551    1.1641   -0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0688    1.2468    0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0413    2.1388   -0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    0.8511   -2.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1700   -0.0278   -1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356   -0.0002   -1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3120   -1.3797   -2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8905   -1.6327    0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825   -0.3111    0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670   -3.0132   -0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449   -2.4403    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -3.2037   -2.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152    0.6905   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8648    2.4727    0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1973    0.6259    3.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782    2.3895    3.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4035    2.3304    2.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7620   -0.2690    1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3934    0.5183    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7971   -1.1401   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7844    0.5354   -2.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241   -1.4628   -1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8863   -1.2374    1.7671 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  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 12  1  0
  1 23  1  0
  1 24  1  0
  1 25  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
  7 34  1  0
  7 35  1  0
 10 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
M  END

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       4.001 -10.010   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      12.003 -11.550   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   11  S   UNK     0      13.337  -9.240   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      16.004  -9.240   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      18.672  -7.700   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      18.672 -12.320   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      16.004 -13.860   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.337 -12.320   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   12                                                  
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0304219
HETATM    1  C1  UNL     1       6.878   1.825  -0.133  1.00  0.00           C  
HETATM    2  S1  UNL     1       5.431   2.727  -0.745  1.00  0.00           S  
HETATM    3  C2  UNL     1       3.981   1.621  -0.546  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.185   0.455  -1.480  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.056  -0.548  -1.429  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.946  -1.093  -0.028  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.829  -2.112   0.090  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.517  -1.563  -0.244  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.153  -2.049  -1.230  1.00  0.00           N  
HETATM   10  O1  UNL     1       0.327  -3.091  -2.002  1.00  0.00           O  
HETATM   11  S2  UNL     1      -0.173  -0.221   0.697  1.00  0.00           S  
HETATM   12  C8  UNL     1      -1.826   0.275   0.075  1.00  0.00           C  
HETATM   13  O2  UNL     1      -2.249   1.294   0.841  1.00  0.00           O  
HETATM   14  C9  UNL     1      -3.516   1.451   1.223  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.588   1.531   2.743  1.00  0.00           C  
HETATM   16  O3  UNL     1      -4.929   1.697   3.158  1.00  0.00           O  
HETATM   17  C11 UNL     1      -4.535   0.478   0.737  1.00  0.00           C  
HETATM   18  O4  UNL     1      -5.735   1.109   0.414  1.00  0.00           O  
HETATM   19  C12 UNL     1      -4.099  -0.299  -0.480  1.00  0.00           C  
HETATM   20  O5  UNL     1      -3.953   0.491  -1.603  1.00  0.00           O  
HETATM   21  C13 UNL     1      -2.729  -0.890  -0.118  1.00  0.00           C  
HETATM   22  O6  UNL     1      -2.821  -1.752   0.947  1.00  0.00           O  
HETATM   23  H1  UNL     1       7.630   2.583   0.180  1.00  0.00           H  
HETATM   24  H2  UNL     1       6.662   1.201   0.744  1.00  0.00           H  
HETATM   25  H3  UNL     1       7.255   1.164  -0.941  1.00  0.00           H  
HETATM   26  H4  UNL     1       4.069   1.247   0.515  1.00  0.00           H  
HETATM   27  H5  UNL     1       3.041   2.139  -0.742  1.00  0.00           H  
HETATM   28  H6  UNL     1       4.321   0.851  -2.525  1.00  0.00           H  
HETATM   29  H7  UNL     1       5.170  -0.028  -1.242  1.00  0.00           H  
HETATM   30  H8  UNL     1       2.136  -0.000  -1.735  1.00  0.00           H  
HETATM   31  H9  UNL     1       3.312  -1.380  -2.107  1.00  0.00           H  
HETATM   32  H10 UNL     1       3.891  -1.633   0.187  1.00  0.00           H  
HETATM   33  H11 UNL     1       2.782  -0.311   0.735  1.00  0.00           H  
HETATM   34  H12 UNL     1       2.067  -3.013  -0.490  1.00  0.00           H  
HETATM   35  H13 UNL     1       1.845  -2.440   1.172  1.00  0.00           H  
HETATM   36  H14 UNL     1       0.079  -3.204  -2.976  1.00  0.00           H  
HETATM   37  H15 UNL     1      -1.615   0.690  -0.957  1.00  0.00           H  
HETATM   38  H16 UNL     1      -3.865   2.473   0.879  1.00  0.00           H  
HETATM   39  H17 UNL     1      -3.197   0.626   3.241  1.00  0.00           H  
HETATM   40  H18 UNL     1      -2.978   2.390   3.133  1.00  0.00           H  
HETATM   41  H19 UNL     1      -5.404   2.330   2.532  1.00  0.00           H  
HETATM   42  H20 UNL     1      -4.762  -0.269   1.527  1.00  0.00           H  
HETATM   43  H21 UNL     1      -6.393   0.518   0.018  1.00  0.00           H  
HETATM   44  H22 UNL     1      -4.797  -1.140  -0.640  1.00  0.00           H  
HETATM   45  H23 UNL     1      -4.784   0.535  -2.146  1.00  0.00           H  
HETATM   46  H24 UNL     1      -2.424  -1.463  -1.018  1.00  0.00           H  
HETATM   47  H25 UNL     1      -2.886  -1.237   1.767  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9    9   11
CONECT    9   10
CONECT   10   36
CONECT   11   12
CONECT   12   13   21   37
CONECT   13   14
CONECT   14   15   17   38
CONECT   15   16   39   40
CONECT   16   41
CONECT   17   18   19   42
CONECT   18   43
CONECT   19   20   21   44
CONECT   20   45
CONECT   21   22   46
CONECT   22   47
END

HMDB0304219
     RDKit          3D
5-methylthiopentyldesulfoglucosinolate
 47 47  0  0  0  0  0  0  0  0999 V2000
    6.8781    1.8254   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4314    2.7266   -0.7449 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9810    1.6208   -0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1847    0.4551   -1.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0564   -0.5476   -1.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455   -1.0927   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294   -2.1119    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167   -1.5632   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530   -2.0495   -1.2299 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275   -3.0913   -2.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734   -0.2214    0.6972 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257    0.2751    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2488    1.2942    0.8412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    1.4507    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878    1.5311    2.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9289    1.6966    3.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5347    0.4776    0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7351    1.1087    0.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0986   -0.2994   -0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9532    0.4910   -1.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285   -0.8899   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206   -1.7515    0.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6298    2.5829    0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6617    1.2010    0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551    1.1641   -0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0688    1.2468    0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0413    2.1388   -0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    0.8511   -2.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1700   -0.0278   -1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356   -0.0002   -1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3120   -1.3797   -2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8905   -1.6327    0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825   -0.3111    0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670   -3.0132   -0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449   -2.4403    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -3.2037   -2.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152    0.6905   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8648    2.4727    0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1973    0.6259    3.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782    2.3895    3.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4035    2.3304    2.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7620   -0.2690    1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3934    0.5183    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7971   -1.1401   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7844    0.5354   -2.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241   -1.4628   -1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8863   -1.2374    1.7671 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  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 12  1  0
  1 23  1  0
  1 24  1  0
  1 25  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
  7 34  1  0
  7 35  1  0
 10 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-{[1-(hydroxyimino)-6-(methylsulphanyl)hexyl]sulphanyl}-6-(hydroxymethyl)oxane-3,4,5-triol	Generator
5-Methylthiopentyldesulfoglucosinolic acid	Generator
5-Methylthiopentyldesulphoglucosinolate	Generator
5-Methylthiopentyldesulphoglucosinolic acid	Generator

Chemical Formula

C₁₃H₂₅NO₆S₂

Average Molecular Weight

355.46

Monoisotopic Molecular Weight

355.112329877

IUPAC Name

2-{[1-(hydroxyimino)-6-(methylsulfanyl)hexyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{[1-(hydroxyimino)-6-(methylsulfanyl)hexyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CSCCCCCC(SC1OC(CO)C(O)C(O)C1O)=NO

InChI Identifier

InChI=1S/C13H25NO6S2/c1-21-6-4-2-3-5-9(14-19)22-13-12(18)11(17)10(16)8(7-15)20-13/h8,10-13,15-19H,2-7H2,1H3

InChI Key

HKIBRYCZLMJRFT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thioglycosides. These are glycoside in which a sugar group is bonded through one carbon to another group via a S-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Thioglycosides

Alternative Parents

Substituents

Hexose monosaccharide
S-glycosyl compound
Monosaccharide
Oxane
Monothioacetal
Secondary alcohol
Oxacycle
Polyol
Organoheterocyclic compound
Thioether
Dialkylthioether
Sulfenyl compound
Alcohol
Organosulfur compound
Primary alcohol
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

a glucosinolate (CPDQT-285 )

Ontology

Not Available

Exogenous (HMDB: HMDB0304219)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.05	ALOGPS
logP	0.12	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	9.7	ChemAxon
pKa (Strongest Basic)	0.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	122.74 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	86.47 m³·mol⁻¹	ChemAxon
Polarizability	37.53 Å³	ChemAxon
Number of Rings	1	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]+	179.776	32859911
AllCCS	[M+H-H2O]+	177.377	32859911
AllCCS	[M+Na]+	182.613	32859911
AllCCS	[M+NH4]+	181.982	32859911
AllCCS	[M-H]-	176.423	32859911
AllCCS	[M+Na-2H]-	177.15	32859911
AllCCS	[M+HCOO]-	178.077	32859911
DeepCCS	[M+H]+	181.288	30932474
DeepCCS	[M-H]-	178.738	30932474
DeepCCS	[M-2H]-	211.941	30932474
DeepCCS	[M+Na]+	188.214	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-methylthiopentyldesulfoglucosinolate 10V, Positive-QTOF	splash10-0ap4-0907000000-2e6437917bb0b6d30687	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-methylthiopentyldesulfoglucosinolate 20V, Positive-QTOF	splash10-0729-0915000000-8f2f928da622ec61bcd7	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-methylthiopentyldesulfoglucosinolate 40V, Positive-QTOF	splash10-014l-9500000000-13780b300a5a541ef9be	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-methylthiopentyldesulfoglucosinolate 10V, Negative-QTOF	splash10-0007-4911000000-a8958662c58cad2cea13	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-methylthiopentyldesulfoglucosinolate 20V, Negative-QTOF	splash10-052b-9600000000-8c5a46d22d335d0c2c0c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-methylthiopentyldesulfoglucosinolate 40V, Negative-QTOF	splash10-052e-9700000000-2538ef11fbba0db2d29a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-methylthiopentyldesulfoglucosinolate 10V, Positive-QTOF	splash10-0a4i-0009000000-11925352f8404977af69	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-methylthiopentyldesulfoglucosinolate 20V, Positive-QTOF	splash10-0a4i-1749000000-29fd49d77fe953764edc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-methylthiopentyldesulfoglucosinolate 40V, Positive-QTOF	splash10-0w29-5920000000-ef6713cc6290a3c1ff03	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-methylthiopentyldesulfoglucosinolate 10V, Negative-QTOF	splash10-0udi-0009000000-1a386f5b0eb21f773d46	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-methylthiopentyldesulfoglucosinolate 20V, Negative-QTOF	splash10-0pbm-8905000000-974686f26b243c4a81ff	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-methylthiopentyldesulfoglucosinolate 40V, Negative-QTOF	splash10-004i-6900000000-726f9949e291c265bf0b	2021-10-21	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

FDB030578

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

74960830

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 5-methylthiopentyldesulfoglucosinolate (HMDB0304219)

MOL for HMDB0304219 (5-methylthiopentyldesulfoglucosinolate)

3D MOL for HMDB0304219 (5-methylthiopentyldesulfoglucosinolate)

3D SDF for HMDB0304219 (5-methylthiopentyldesulfoglucosinolate)

3D-SDF for HMDB0304219 (5-methylthiopentyldesulfoglucosinolate)

PDB for HMDB0304219 (5-methylthiopentyldesulfoglucosinolate)

3D PDB for HMDB0304219 (5-methylthiopentyldesulfoglucosinolate)

SMILES for HMDB0304219 (5-methylthiopentyldesulfoglucosinolate)

INCHI for HMDB0304219 (5-methylthiopentyldesulfoglucosinolate)

Structure for HMDB0304219 (5-methylthiopentyldesulfoglucosinolate)

3D Structure for HMDB0304219 (5-methylthiopentyldesulfoglucosinolate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra