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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 08:18:40 UTC

Update Date

2021-09-24 08:18:40 UTC

HMDB ID

HMDB0304243

Secondary Accession Numbers

None

Metabolite Identification

Common Name

7-methylthioheptyldesulfoglucosinolate

Description

7-methylthioheptyldesulfoglucosinolate is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 7-methylthioheptyldesulfoglucosinolate can be found in a number of food items such as brassicas, alpine sweetvetch, prunus (cherry, plum), and greenthread tea, which makes 7-methylthioheptyldesulfoglucosinolate a potential biomarker for the consumption of these food products.

Structure

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

HMDB0304243
     RDKit          3D
7-methylthioheptyldesulfoglucosinolate
 53 53  0  0  0  0  0  0  0  0999 V2000
    7.3017   -0.5283   -2.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484   -0.7533   -2.6894 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6620   -1.5025   -1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6595   -0.5556   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026    0.7242   -0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850    0.4977   -0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947   -0.1505    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8285    0.7555    1.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0002    0.0614    2.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876   -0.1320    1.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843   -1.3052    1.9326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142   -2.3775    2.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750    1.2679    1.5211 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146    0.7171    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -0.0373   -0.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1480   -0.5943   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0859   -1.8168   -1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2843   -2.7523   -0.5712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9890    0.5075   -0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2754    1.0560   -2.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2154    1.5231    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8548    2.6600   -0.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9279    1.9022    0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2163    2.8637    0.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4917    0.4733   -1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8863   -0.5566   -3.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7250   -1.2727   -1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597   -2.4672   -0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581   -1.7890   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202   -0.4073    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321   -0.9868    0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809    1.2163   -1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0794    1.4970    0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240   -0.1670   -1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0940    1.4569   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889   -1.1566    0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427   -0.2313   -0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621    1.7217    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546    0.9107    1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127   -0.9143    2.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0951    0.6453    3.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4807   -3.3001    2.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4983    0.0456    1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5823   -0.8728    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477   -1.6311   -2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1108   -2.2439   -1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4657   -3.6680   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9860    0.1296   -1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7766    1.0401   -2.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8276    0.9823    0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5681    3.4484    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1849    2.2944    1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4086    3.7724    0.4739 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  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 10 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
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 12 42  1  0
 14 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
M  END


  Mrv1533005141521412D          

 24 24  0  0  0  0            999 V2000
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    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
    7.1447   -6.6000    0.0000 C   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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 10 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 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
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304243

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H29NO6S2/c1-23-8-6-4-2-3-5-7-11(16-21)24-15-14(20)13(19)12(18)10(9-17)22-15/h10,12-15,17-21H,2-9H2,1H3

> <INCHI_KEY>
HRWHFIDSPSFJJQ-UHFFFAOYSA-N

> <FORMULA>
C15H29NO6S2

> <MOLECULAR_WEIGHT>
383.52

> <EXACT_MASS>
383.143630006

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
41.82009861659371

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[1-(hydroxyimino)-8-(methylsulfanyl)octyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
1.0097357906666675

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.576216981871674

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.697641043275016

> <JCHEM_PKA_STRONGEST_BASIC>
0.904325185254901

> <JCHEM_POLAR_SURFACE_AREA>
122.74000000000002

> <JCHEM_REFRACTIVITY>
95.67350000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[1-(hydroxyimino)-8-(methylsulfanyl)octyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304243
     RDKit          3D
7-methylthioheptyldesulfoglucosinolate
 53 53  0  0  0  0  0  0  0  0999 V2000
    7.3017   -0.5283   -2.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484   -0.7533   -2.6894 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6620   -1.5025   -1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6595   -0.5556   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026    0.7242   -0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850    0.4977   -0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947   -0.1505    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8285    0.7555    1.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0002    0.0614    2.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876   -0.1320    1.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843   -1.3052    1.9326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142   -2.3775    2.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750    1.2679    1.5211 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146    0.7171    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -0.0373   -0.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1480   -0.5943   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0859   -1.8168   -1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2843   -2.7523   -0.5712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9890    0.5075   -0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2754    1.0560   -2.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2154    1.5231    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8548    2.6600   -0.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9279    1.9022    0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2163    2.8637    0.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4917    0.4733   -1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8863   -0.5566   -3.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7250   -1.2727   -1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597   -2.4672   -0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581   -1.7890   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202   -0.4073    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321   -0.9868    0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809    1.2163   -1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0794    1.4970    0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240   -0.1670   -1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0940    1.4569   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889   -1.1566    0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427   -0.2313   -0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621    1.7217    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546    0.9107    1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127   -0.9143    2.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0951    0.6453    3.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4807   -3.3001    2.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4983    0.0456    1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5823   -0.8728    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477   -1.6311   -2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1108   -2.2439   -1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4657   -3.6680   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9860    0.1296   -1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7766    1.0401   -2.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8276    0.9823    0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5681    3.4484    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1849    2.2944    1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4086    3.7724    0.4739 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  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 10 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
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 12 42  1  0
 14 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  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       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       5.335 -12.320   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      16.004 -13.860   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      14.670 -14.630   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0      17.338 -11.550   0.000  0.00  0.00           S+0
HETATM   14  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      20.005 -11.550   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.673 -11.550   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      22.673 -10.010   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      22.673 -14.630   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      20.005 -16.170   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      17.338 -14.630   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                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   14                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0304243
HETATM    1  C1  UNL     1       7.302  -0.528  -2.349  1.00  0.00           C  
HETATM    2  S1  UNL     1       5.548  -0.753  -2.689  1.00  0.00           S  
HETATM    3  C2  UNL     1       4.662  -1.502  -1.295  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.659  -0.556  -0.128  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.003   0.724  -0.503  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.585   0.498  -0.933  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.795  -0.151   0.171  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.828   0.755   1.381  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.000   0.061   2.450  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.388  -0.132   1.992  1.00  0.00           C  
HETATM   11  N1  UNL     1      -0.884  -1.305   1.933  1.00  0.00           N  
HETATM   12  O1  UNL     1      -0.114  -2.377   2.299  1.00  0.00           O  
HETATM   13  S2  UNL     1      -1.375   1.268   1.521  1.00  0.00           S  
HETATM   14  C10 UNL     1      -3.015   0.717   1.017  1.00  0.00           C  
HETATM   15  O2  UNL     1      -2.880  -0.037  -0.153  1.00  0.00           O  
HETATM   16  C11 UNL     1      -4.148  -0.594  -0.387  1.00  0.00           C  
HETATM   17  C12 UNL     1      -4.086  -1.817  -1.248  1.00  0.00           C  
HETATM   18  O3  UNL     1      -3.284  -2.752  -0.571  1.00  0.00           O  
HETATM   19  C13 UNL     1      -4.989   0.507  -0.992  1.00  0.00           C  
HETATM   20  O4  UNL     1      -4.275   1.056  -2.047  1.00  0.00           O  
HETATM   21  C14 UNL     1      -5.215   1.523   0.129  1.00  0.00           C  
HETATM   22  O5  UNL     1      -5.855   2.660  -0.315  1.00  0.00           O  
HETATM   23  C15 UNL     1      -3.928   1.902   0.813  1.00  0.00           C  
HETATM   24  O6  UNL     1      -3.216   2.864   0.131  1.00  0.00           O  
HETATM   25  H1  UNL     1       7.492   0.473  -1.871  1.00  0.00           H  
HETATM   26  H2  UNL     1       7.886  -0.557  -3.292  1.00  0.00           H  
HETATM   27  H3  UNL     1       7.725  -1.273  -1.673  1.00  0.00           H  
HETATM   28  H4  UNL     1       5.160  -2.467  -0.994  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.658  -1.789  -1.622  1.00  0.00           H  
HETATM   30  H6  UNL     1       5.720  -0.407   0.211  1.00  0.00           H  
HETATM   31  H7  UNL     1       4.132  -0.987   0.755  1.00  0.00           H  
HETATM   32  H8  UNL     1       4.581   1.216  -1.350  1.00  0.00           H  
HETATM   33  H9  UNL     1       4.079   1.497   0.308  1.00  0.00           H  
HETATM   34  H10 UNL     1       2.524  -0.167  -1.836  1.00  0.00           H  
HETATM   35  H11 UNL     1       2.094   1.457  -1.251  1.00  0.00           H  
HETATM   36  H12 UNL     1       2.189  -1.157   0.402  1.00  0.00           H  
HETATM   37  H13 UNL     1       0.743  -0.231  -0.228  1.00  0.00           H  
HETATM   38  H14 UNL     1       1.362   1.722   1.177  1.00  0.00           H  
HETATM   39  H15 UNL     1       2.855   0.911   1.752  1.00  0.00           H  
HETATM   40  H16 UNL     1       1.513  -0.914   2.637  1.00  0.00           H  
HETATM   41  H17 UNL     1       1.095   0.645   3.374  1.00  0.00           H  
HETATM   42  H18 UNL     1      -0.481  -3.300   2.407  1.00  0.00           H  
HETATM   43  H19 UNL     1      -3.498   0.046   1.757  1.00  0.00           H  
HETATM   44  H20 UNL     1      -4.582  -0.873   0.594  1.00  0.00           H  
HETATM   45  H21 UNL     1      -3.648  -1.631  -2.230  1.00  0.00           H  
HETATM   46  H22 UNL     1      -5.111  -2.244  -1.284  1.00  0.00           H  
HETATM   47  H23 UNL     1      -3.466  -3.668  -0.894  1.00  0.00           H  
HETATM   48  H24 UNL     1      -5.986   0.130  -1.297  1.00  0.00           H  
HETATM   49  H25 UNL     1      -4.777   1.040  -2.903  1.00  0.00           H  
HETATM   50  H26 UNL     1      -5.828   0.982   0.897  1.00  0.00           H  
HETATM   51  H27 UNL     1      -5.568   3.448   0.248  1.00  0.00           H  
HETATM   52  H28 UNL     1      -4.185   2.294   1.819  1.00  0.00           H  
HETATM   53  H29 UNL     1      -3.409   3.772   0.474  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   40   41
CONECT   10   11   11   13
CONECT   11   12
CONECT   12   42
CONECT   13   14
CONECT   14   15   23   43
CONECT   15   16
CONECT   16   17   19   44
CONECT   17   18   45   46
CONECT   18   47
CONECT   19   20   21   48
CONECT   20   49
CONECT   21   22   23   50
CONECT   22   51
CONECT   23   24   52
CONECT   24   53
END

HMDB0304243
     RDKit          3D
7-methylthioheptyldesulfoglucosinolate
 53 53  0  0  0  0  0  0  0  0999 V2000
    7.3017   -0.5283   -2.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484   -0.7533   -2.6894 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6620   -1.5025   -1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6595   -0.5556   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026    0.7242   -0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850    0.4977   -0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947   -0.1505    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8285    0.7555    1.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0002    0.0614    2.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876   -0.1320    1.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843   -1.3052    1.9326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142   -2.3775    2.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750    1.2679    1.5211 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146    0.7171    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -0.0373   -0.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1480   -0.5943   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0859   -1.8168   -1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2843   -2.7523   -0.5712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9890    0.5075   -0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2754    1.0560   -2.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2154    1.5231    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8548    2.6600   -0.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9279    1.9022    0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2163    2.8637    0.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4917    0.4733   -1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8863   -0.5566   -3.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7250   -1.2727   -1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597   -2.4672   -0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581   -1.7890   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202   -0.4073    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321   -0.9868    0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809    1.2163   -1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0794    1.4970    0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240   -0.1670   -1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0940    1.4569   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889   -1.1566    0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427   -0.2313   -0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621    1.7217    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546    0.9107    1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127   -0.9143    2.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0951    0.6453    3.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4807   -3.3001    2.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4983    0.0456    1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5823   -0.8728    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477   -1.6311   -2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1108   -2.2439   -1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4657   -3.6680   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9860    0.1296   -1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7766    1.0401   -2.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8276    0.9823    0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5681    3.4484    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1849    2.2944    1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4086    3.7724    0.4739 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  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 10 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
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 12 42  1  0
 14 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-{[1-(hydroxyimino)-8-(methylsulphanyl)octyl]sulphanyl}-6-(hydroxymethyl)oxane-3,4,5-triol	Generator
7-Methylthioheptyldesulfoglucosinolic acid	Generator
7-Methylthioheptyldesulphoglucosinolate	Generator
7-Methylthioheptyldesulphoglucosinolic acid	Generator

Chemical Formula

C₁₅H₂₉NO₆S₂

Average Molecular Weight

383.52

Monoisotopic Molecular Weight

383.143630006

IUPAC Name

2-{[1-(hydroxyimino)-8-(methylsulfanyl)octyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{[1-(hydroxyimino)-8-(methylsulfanyl)octyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C15H29NO6S2/c1-23-8-6-4-2-3-5-7-11(16-21)24-15-14(20)13(19)12(18)10(9-17)22-15/h10,12-15,17-21H,2-9H2,1H3

InChI Key

HRWHFIDSPSFJJQ-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

Not Available

Ontology

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	0.73	ALOGPS
logP	1.01	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	9.7	ChemAxon
pKa (Strongest Basic)	0.9	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	11	ChemAxon
Refractivity	95.67 m³·mol⁻¹	ChemAxon
Polarizability	41.82 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]+	188.207	32859911
AllCCS	[M+H-H2O]+	186.031	32859911
AllCCS	[M+Na]+	190.772	32859911
AllCCS	[M+NH4]+	190.202	32859911
AllCCS	[M-H]-	185.054	32859911
AllCCS	[M+Na-2H]-	186.025	32859911
AllCCS	[M+HCOO]-	187.229	32859911
DeepCCS	[M+H]+	189.358	30932474
DeepCCS	[M-H]-	186.808	30932474
DeepCCS	[M-2H]-	220.011	30932474
DeepCCS	[M+Na]+	196.311	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 - 7-methylthioheptyldesulfoglucosinolate 10V, Positive-QTOF	splash10-007k-0729000000-a432b3204240af91ad23	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-methylthioheptyldesulfoglucosinolate 20V, Positive-QTOF	splash10-0r10-0916000000-0fbfd3c4fc24d954142c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-methylthioheptyldesulfoglucosinolate 40V, Positive-QTOF	splash10-0002-9500000000-15d81f7016bf97b56720	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-methylthioheptyldesulfoglucosinolate 10V, Negative-QTOF	splash10-00di-5291000000-f7129566608c8ab88e69	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-methylthioheptyldesulfoglucosinolate 20V, Negative-QTOF	splash10-000b-9500000000-07826e4efa47720c83ba	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-methylthioheptyldesulfoglucosinolate 40V, Negative-QTOF	splash10-0005-9700000000-cefeb0b5ba72ad0b653a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-methylthioheptyldesulfoglucosinolate 10V, Positive-QTOF	splash10-001i-0009000000-3a3bbd5ee9b4b0f9361e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-methylthioheptyldesulfoglucosinolate 20V, Positive-QTOF	splash10-001l-1639000000-674eeedd7fe85edeb070	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-methylthioheptyldesulfoglucosinolate 40V, Positive-QTOF	splash10-02l0-4930000000-6c223ffc0cfd5874b575	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-methylthioheptyldesulfoglucosinolate 10V, Negative-QTOF	splash10-001i-0009000000-e6805e13fbba03fb4dd3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-methylthioheptyldesulfoglucosinolate 20V, Negative-QTOF	splash10-00di-7394000000-2628174811c1d512963d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-methylthioheptyldesulfoglucosinolate 40V, Negative-QTOF	splash10-004i-9610000000-112cddd6fef506e61600	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

FDB030626

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 7-methylthioheptyldesulfoglucosinolate (HMDB0304243)

MOL for HMDB0304243 (7-methylthioheptyldesulfoglucosinolate)

3D MOL for HMDB0304243 (7-methylthioheptyldesulfoglucosinolate)

3D SDF for HMDB0304243 (7-methylthioheptyldesulfoglucosinolate)

3D-SDF for HMDB0304243 (7-methylthioheptyldesulfoglucosinolate)

PDB for HMDB0304243 (7-methylthioheptyldesulfoglucosinolate)

3D PDB for HMDB0304243 (7-methylthioheptyldesulfoglucosinolate)

SMILES for HMDB0304243 (7-methylthioheptyldesulfoglucosinolate)

INCHI for HMDB0304243 (7-methylthioheptyldesulfoglucosinolate)

Structure for HMDB0304243 (7-methylthioheptyldesulfoglucosinolate)

3D Structure for HMDB0304243 (7-methylthioheptyldesulfoglucosinolate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra