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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 08:18:07 UTC

Update Date

2021-09-24 08:18:09 UTC

HMDB ID

HMDB0304242

Secondary Accession Numbers

None

Metabolite Identification

Common Name

7-methylthioheptyl glucosinolate

Description

7-methylthioheptyl glucosinolate is a member of the class of compounds known as alkylglucosinolates. Alkylglucosinolates are organic compounds containing a glucosinolate moiety that carries an alkyl chain. 7-methylthioheptyl glucosinolate is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). 7-methylthioheptyl glucosinolate can be found in a number of food items such as macadamia nut (m. tetraphylla), annual wild rice, herbs and spices, and horseradish tree, which makes 7-methylthioheptyl glucosinolate a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1533004201503582D          

 28 28  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4480   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2730    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0304242
     RDKit          3D
7-methylthioheptyl glucosinolate
 57 57  0  0  0  0  0  0  0  0999 V2000
    7.8908   -1.9446    1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2838   -1.4941   -0.5307 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1697   -0.0661   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9021   -0.4059    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844    0.7697    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    1.2824   -1.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8450    0.2536   -1.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015   -0.2270   -1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6697    0.9206   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869    0.5255   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199    1.0433    0.8464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841    1.9729    1.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3970    3.6400    1.4226 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.8675    3.8418    1.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0374    4.3020    2.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4607    4.3592    0.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397   -0.6877   -1.0460 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145   -0.9686    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8181    0.2008    0.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0230    0.2171    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9647   -0.0137    2.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4330   -1.2073    2.5313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9807   -0.6908   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8448    0.0687   -0.8636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3111   -1.6814   -0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1312   -2.8055   -1.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9507   -2.0838   -0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3205   -2.7132   -1.6226 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9104   -1.5437    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756   -1.5243    1.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9002   -3.0441    1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6327    0.8116    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9492    0.2079   -1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276   -0.6867    1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3653   -1.2430   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0914    0.5084    0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744    1.6348    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    2.2265   -0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736    1.6075   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    0.7141   -2.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625   -0.5603   -2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729   -0.9625   -1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -0.7244   -0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318    1.7383   -0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4073    1.3098   -1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111    4.3399    0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836   -1.2584    1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4033    1.2800    0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3131    0.7999    2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9780    0.1731    2.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0673   -1.8412    2.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6467   -1.2443    0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2441    0.5719   -1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2283   -1.2716   -2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7279   -3.5223   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0685   -2.8788    0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234   -2.0261   -2.2320 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
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 10 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 16 46  1  0
 18 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
M  END


  Mrv1533004201503582D          

 28 28  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4480   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2730    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304242

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCCCCCCCC(SC1OC(CO)C(O)C(O)C1O)=NOS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)

> <INCHI_KEY>
SJHVRBSHKTUXLG-UHFFFAOYSA-N

> <FORMULA>
C15H29NO9S3

> <MOLECULAR_WEIGHT>
463.58

> <EXACT_MASS>
463.10044504

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
47.29095261813693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-0.833525468431316

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.44767581361943

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.499349989806263

> <JCHEM_PKA_STRONGEST_BASIC>
-0.16802268915607022

> <JCHEM_POLAR_SURFACE_AREA>
166.10999999999999

> <JCHEM_REFRACTIVITY>
105.66530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304242
     RDKit          3D
7-methylthioheptyl glucosinolate
 57 57  0  0  0  0  0  0  0  0999 V2000
    7.8908   -1.9446    1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2838   -1.4941   -0.5307 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1697   -0.0661   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9021   -0.4059    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844    0.7697    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    1.2824   -1.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8450    0.2536   -1.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015   -0.2270   -1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6697    0.9206   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869    0.5255   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199    1.0433    0.8464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841    1.9729    1.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3970    3.6400    1.4226 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.8675    3.8418    1.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0374    4.3020    2.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4607    4.3592    0.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397   -0.6877   -1.0460 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145   -0.9686    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8181    0.2008    0.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0230    0.2171    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9647   -0.0137    2.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4330   -1.2073    2.5313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9807   -0.6908   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8448    0.0687   -0.8636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3111   -1.6814   -0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1312   -2.8055   -1.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9507   -2.0838   -0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3205   -2.7132   -1.6226 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9104   -1.5437    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756   -1.5243    1.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9002   -3.0441    1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6327    0.8116    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9492    0.2079   -1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276   -0.6867    1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3653   -1.2430   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0914    0.5084    0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744    1.6348    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    2.2265   -0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736    1.6075   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    0.7141   -2.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625   -0.5603   -2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729   -0.9625   -1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -0.7244   -0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318    1.7383   -0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4073    1.3098   -1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111    4.3399    0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836   -1.2584    1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4033    1.2800    0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3131    0.7999    2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9780    0.1731    2.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0673   -1.8412    2.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6467   -1.2443    0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2441    0.5719   -1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2283   -1.2716   -2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7279   -3.5223   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0685   -2.8788    0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234   -2.0261   -2.2320 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
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 10 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 16 46  1  0
 18 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
M  END

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      10.669  -1.540   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      21.339   0.000   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      22.673   0.770   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0      24.006   0.000   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0      23.236  -1.334   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      24.776   1.334   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      25.340  -0.770   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0      22.673  -2.310   0.000  0.00  0.00           S+0
HETATM   18  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      24.006  -4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      24.006  -6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.340  -6.930   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      26.674  -6.160   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      22.673  -6.930   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      22.673  -8.470   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      21.339  -6.160   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      20.005  -6.930   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      20.005  -3.850   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   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17   10   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   18   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

COMPND    HMDB0304242
HETATM    1  C1  UNL     1       7.891  -1.945   1.109  1.00  0.00           C  
HETATM    2  S1  UNL     1       7.284  -1.494  -0.531  1.00  0.00           S  
HETATM    3  C2  UNL     1       6.170  -0.066  -0.473  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.902  -0.406   0.261  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.984   0.770   0.311  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.564   1.282  -1.041  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.845   0.254  -1.846  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.601  -0.227  -1.159  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.670   0.921  -0.940  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.587   0.525  -0.272  1.00  0.00           C  
HETATM   11  N1  UNL     1      -0.920   1.043   0.846  1.00  0.00           N  
HETATM   12  O1  UNL     1      -0.084   1.973   1.409  1.00  0.00           O  
HETATM   13  S2  UNL     1      -0.397   3.640   1.423  1.00  0.00           S  
HETATM   14  O2  UNL     1      -1.867   3.842   1.213  1.00  0.00           O  
HETATM   15  O3  UNL     1       0.037   4.302   2.684  1.00  0.00           O  
HETATM   16  O4  UNL     1       0.461   4.359   0.152  1.00  0.00           O  
HETATM   17  S3  UNL     1      -1.640  -0.688  -1.046  1.00  0.00           S  
HETATM   18  C10 UNL     1      -3.114  -0.969   0.018  1.00  0.00           C  
HETATM   19  O5  UNL     1      -3.818   0.201   0.007  1.00  0.00           O  
HETATM   20  C11 UNL     1      -5.023   0.217   0.650  1.00  0.00           C  
HETATM   21  C12 UNL     1      -4.965  -0.014   2.136  1.00  0.00           C  
HETATM   22  O6  UNL     1      -4.433  -1.207   2.531  1.00  0.00           O  
HETATM   23  C13 UNL     1      -5.981  -0.691  -0.054  1.00  0.00           C  
HETATM   24  O7  UNL     1      -6.845   0.069  -0.864  1.00  0.00           O  
HETATM   25  C14 UNL     1      -5.311  -1.681  -0.977  1.00  0.00           C  
HETATM   26  O8  UNL     1      -6.131  -2.806  -1.063  1.00  0.00           O  
HETATM   27  C15 UNL     1      -3.951  -2.084  -0.527  1.00  0.00           C  
HETATM   28  O9  UNL     1      -3.320  -2.713  -1.623  1.00  0.00           O  
HETATM   29  H1  UNL     1       8.910  -1.544   1.235  1.00  0.00           H  
HETATM   30  H2  UNL     1       7.276  -1.524   1.927  1.00  0.00           H  
HETATM   31  H3  UNL     1       7.900  -3.044   1.248  1.00  0.00           H  
HETATM   32  H4  UNL     1       6.633   0.812   0.029  1.00  0.00           H  
HETATM   33  H5  UNL     1       5.949   0.208  -1.508  1.00  0.00           H  
HETATM   34  H6  UNL     1       5.128  -0.687   1.317  1.00  0.00           H  
HETATM   35  H7  UNL     1       4.365  -1.243  -0.245  1.00  0.00           H  
HETATM   36  H8  UNL     1       3.091   0.508   0.894  1.00  0.00           H  
HETATM   37  H9  UNL     1       4.474   1.635   0.833  1.00  0.00           H  
HETATM   38  H10 UNL     1       3.008   2.227  -0.876  1.00  0.00           H  
HETATM   39  H11 UNL     1       4.474   1.608  -1.624  1.00  0.00           H  
HETATM   40  H12 UNL     1       2.561   0.714  -2.825  1.00  0.00           H  
HETATM   41  H13 UNL     1       3.563  -0.560  -2.067  1.00  0.00           H  
HETATM   42  H14 UNL     1       1.073  -0.962  -1.825  1.00  0.00           H  
HETATM   43  H15 UNL     1       1.907  -0.724  -0.210  1.00  0.00           H  
HETATM   44  H16 UNL     1       1.132   1.738  -0.334  1.00  0.00           H  
HETATM   45  H17 UNL     1       0.407   1.310  -1.969  1.00  0.00           H  
HETATM   46  H18 UNL     1       1.411   4.340   0.396  1.00  0.00           H  
HETATM   47  H19 UNL     1      -2.684  -1.258   1.001  1.00  0.00           H  
HETATM   48  H20 UNL     1      -5.403   1.280   0.544  1.00  0.00           H  
HETATM   49  H21 UNL     1      -4.313   0.800   2.560  1.00  0.00           H  
HETATM   50  H22 UNL     1      -5.978   0.173   2.546  1.00  0.00           H  
HETATM   51  H23 UNL     1      -5.067  -1.841   2.939  1.00  0.00           H  
HETATM   52  H24 UNL     1      -6.647  -1.244   0.641  1.00  0.00           H  
HETATM   53  H25 UNL     1      -6.244   0.572  -1.497  1.00  0.00           H  
HETATM   54  H26 UNL     1      -5.228  -1.272  -2.015  1.00  0.00           H  
HETATM   55  H27 UNL     1      -5.728  -3.522  -0.493  1.00  0.00           H  
HETATM   56  H28 UNL     1      -4.069  -2.879   0.250  1.00  0.00           H  
HETATM   57  H29 UNL     1      -2.923  -2.026  -2.232  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7    8   40   41
CONECT    8    9   42   43
CONECT    9   10   44   45
CONECT   10   11   11   17
CONECT   11   12
CONECT   12   13
CONECT   13   14   14   15   15
CONECT   13   16
CONECT   16   46
CONECT   17   18
CONECT   18   19   27   47
CONECT   19   20
CONECT   20   21   23   48
CONECT   21   22   49   50
CONECT   22   51
CONECT   23   24   25   52
CONECT   24   53
CONECT   25   26   27   54
CONECT   26   55
CONECT   27   28   56
CONECT   28   57
END

HMDB0304242
     RDKit          3D
7-methylthioheptyl glucosinolate
 57 57  0  0  0  0  0  0  0  0999 V2000
    7.8908   -1.9446    1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2838   -1.4941   -0.5307 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1697   -0.0661   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9021   -0.4059    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844    0.7697    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    1.2824   -1.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8450    0.2536   -1.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015   -0.2270   -1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6697    0.9206   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869    0.5255   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199    1.0433    0.8464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841    1.9729    1.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3970    3.6400    1.4226 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.8675    3.8418    1.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0374    4.3020    2.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4607    4.3592    0.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397   -0.6877   -1.0460 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145   -0.9686    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8181    0.2008    0.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0230    0.2171    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9647   -0.0137    2.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4330   -1.2073    2.5313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9807   -0.6908   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8448    0.0687   -0.8636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3111   -1.6814   -0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1312   -2.8055   -1.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9507   -2.0838   -0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3205   -2.7132   -1.6226 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9104   -1.5437    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756   -1.5243    1.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9002   -3.0441    1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6327    0.8116    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9492    0.2079   -1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276   -0.6867    1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3653   -1.2430   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0914    0.5084    0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744    1.6348    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    2.2265   -0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736    1.6075   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    0.7141   -2.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625   -0.5603   -2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729   -0.9625   -1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -0.7244   -0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318    1.7383   -0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4073    1.3098   -1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111    4.3399    0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836   -1.2584    1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4033    1.2800    0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3131    0.7999    2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9780    0.1731    2.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0673   -1.8412    2.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6467   -1.2443    0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2441    0.5719   -1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2283   -1.2716   -2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7279   -3.5223   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0685   -2.8788    0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234   -2.0261   -2.2320 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
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 10 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 16 46  1  0
 18 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
({[8-(methylsulfanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}octylidene]amino}oxy)sulfonate	Generator
({[8-(methylsulphanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}octylidene]amino}oxy)sulphonate	Generator
({[8-(methylsulphanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}octylidene]amino}oxy)sulphonic acid	Generator
7-Methylthioheptyl glucosinolic acid	Generator

Chemical Formula

C₁₅H₂₉NO₉S₃

Average Molecular Weight

463.58

Monoisotopic Molecular Weight

463.10044504

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CSCCCCCCCC(SC1OC(CO)C(O)C(O)C1O)=NOS(O)(=O)=O

InChI Identifier

InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)

InChI Key

SJHVRBSHKTUXLG-UHFFFAOYSA-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
Thioether
Organoheterocyclic compound
Sulfenyl compound
Dialkylthioether
Alcohol
Hydrocarbon derivative
Organosulfur compound
Primary alcohol
Organic nitrogen compound
Organopnictogen compound
Organic oxide
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	-0.41	ALOGPS
logP	-0.83	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	-3.5	ChemAxon
pKa (Strongest Basic)	-0.17	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	13	ChemAxon
Refractivity	105.67 m³·mol⁻¹	ChemAxon
Polarizability	47.29 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
AllCCS	[M+H]+	201.299	32859911
AllCCS	[M+H-H2O]+	199.574	32859911
AllCCS	[M+Na]+	203.316	32859911
AllCCS	[M+NH4]+	202.87	32859911
AllCCS	[M-H]-	194.425	32859911
AllCCS	[M+Na-2H]-	195.6	32859911
AllCCS	[M+HCOO]-	197.032	32859911
DeepCCS	[M+H]+	208.999	30932474
DeepCCS	[M-H]-	206.578	30932474
DeepCCS	[M-2H]-	239.651	30932474
DeepCCS	[M+Na]+	215.721	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-methylthioheptyl glucosinolate,5TMS,isomer #1	CSCCCCCCCC(=NOS(=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	3390.5	Semi standard non polar	33892256
7-methylthioheptyl glucosinolate,5TMS,isomer #1	CSCCCCCCCC(=NOS(=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	3850.7	Standard non polar	33892256
7-methylthioheptyl glucosinolate,5TMS,isomer #1	CSCCCCCCCC(=NOS(=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	4272.1	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-methylthioheptyl glucosinolate 10V, Positive-QTOF	splash10-0002-0814900000-5ce7e4c186827332fa3b	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-methylthioheptyl glucosinolate 20V, Positive-QTOF	splash10-1159-0938000000-fbba66cb84eab6844f0a	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-methylthioheptyl glucosinolate 40V, Positive-QTOF	splash10-052b-9401000000-60215254c4dc6943ff49	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-methylthioheptyl glucosinolate 10V, Negative-QTOF	splash10-0udi-5239100000-16309b7206a684652528	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-methylthioheptyl glucosinolate 20V, Negative-QTOF	splash10-0002-9430000000-28eac0daa55b8e6232be	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-methylthioheptyl glucosinolate 40V, Negative-QTOF	splash10-0295-9420000000-00240094d99b2b383e65	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-methylthioheptyl glucosinolate 10V, Positive-QTOF	splash10-03di-0000900000-092ffc264c9b42514f5b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-methylthioheptyl glucosinolate 20V, Positive-QTOF	splash10-02t9-1116900000-2855efc0f313768a40e3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-methylthioheptyl glucosinolate 40V, Positive-QTOF	splash10-0udi-4396000000-2164cc88883091fce4bc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-methylthioheptyl glucosinolate 10V, Negative-QTOF	splash10-03di-0000900000-c45bef5f164d91774107	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-methylthioheptyl glucosinolate 20V, Negative-QTOF	splash10-0nmr-9118800000-9ce0fdbeb6d2dd1567f9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-methylthioheptyl glucosinolate 40V, Negative-QTOF	splash10-001u-9851000000-2dbbd7e7b382e3628335	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

FDB030625

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

74960823

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-methylthioheptyl glucosinolate (HMDB0304242)

MOL for HMDB0304242 (7-methylthioheptyl glucosinolate)

3D MOL for HMDB0304242 (7-methylthioheptyl glucosinolate)

3D SDF for HMDB0304242 (7-methylthioheptyl glucosinolate)

3D-SDF for HMDB0304242 (7-methylthioheptyl glucosinolate)

PDB for HMDB0304242 (7-methylthioheptyl glucosinolate)

3D PDB for HMDB0304242 (7-methylthioheptyl glucosinolate)

SMILES for HMDB0304242 (7-methylthioheptyl glucosinolate)

INCHI for HMDB0304242 (7-methylthioheptyl glucosinolate)

Structure for HMDB0304242 (7-methylthioheptyl glucosinolate)

3D Structure for HMDB0304242 (7-methylthioheptyl glucosinolate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra