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Showing metabocard for 7-methylthioheptyl glucosinolate (HMDB0304242)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 08:18:07 UTC
Update Date2021-09-24 08:18:09 UTC
HMDB IDHMDB0304242
Secondary Accession NumbersNone
Metabolite Identification
Common Name7-methylthioheptyl glucosinolate
Description7-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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304242 (7-methylthioheptyl glucosinolate)

  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
Download

3D MOL for HMDB0304242 (7-methylthioheptyl glucosinolate)

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
Download

3D SDF for HMDB0304242 (7-methylthioheptyl glucosinolate)

  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

$$$$
Download

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

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
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PDB for HMDB0304242 (7-methylthioheptyl glucosinolate)

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
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3D PDB for HMDB0304242 (7-methylthioheptyl glucosinolate)

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
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SMILES for HMDB0304242 (7-methylthioheptyl glucosinolate)

CSCCCCCCCC(SC1OC(CO)C(O)C(O)C1O)=NOS(O)(=O)=O
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INCHI for HMDB0304242 (7-methylthioheptyl glucosinolate)

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)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
({[8-(methylsulfanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}octylidene]amino}oxy)sulfonateGenerator
({[8-(methylsulphanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}octylidene]amino}oxy)sulphonateGenerator
({[8-(methylsulphanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}octylidene]amino}oxy)sulphonic acidGenerator
7-Methylthioheptyl glucosinolic acidGenerator
Chemical FormulaC15H29NO9S3
Average Molecular Weight463.58
Monoisotopic Molecular Weight463.10044504
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 NumberNot 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 KeySJHVRBSHKTUXLG-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentAlkylglucosinolates
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 FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030625
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74960823
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available