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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 08:21:21 UTC

Update Date

2021-09-24 08:21:21 UTC

HMDB ID

HMDB0304249

Secondary Accession Numbers

None

Metabolite Identification

Common Name

8-methylthiooctyldesulfoglucosinolate

Description

2-{[1-(hydroxyimino)-9-(methylsulfanyl)nonyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol 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. Based on a literature review very few articles have been published on 2-{[1-(hydroxyimino)-9-(methylsulfanyl)nonyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

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

HMDB0304249
     RDKit          3D
8-methylthiooctyldesulfoglucosinolate
 56 56  0  0  0  0  0  0  0  0999 V2000
    3.4805    1.9160   -1.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5018    2.2852    0.0915 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340    1.1484    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4225   -0.2354    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5679   -0.9651   -0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1836   -2.3450    0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108   -2.3725    1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302   -1.6110    1.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850   -2.1346    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1129   -1.3063    0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186   -1.8399   -0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884   -2.7514   -1.3806 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3560   -3.2870   -2.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893   -1.2887   -0.7872 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1580   -0.0108    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5082    0.3269    0.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7508    0.9104   -0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2510    0.9900   -1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7692   -0.3071   -1.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1334    2.2889   -1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0864    3.2798   -0.8369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0341    2.4762   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4956    3.0101    1.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700    1.1940    0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5357    1.3968    1.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    1.1385   -2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3038    2.8010   -1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923    1.5590   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4246    1.5625    1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5790    1.0899   -0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155   -0.2452    1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3900   -0.8150    0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0112   -0.9911   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6023   -0.3957   -0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0802   -3.0148    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5387   -2.7860   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574   -3.4413    1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0350   -1.9449    2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365   -0.5400    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223   -1.7598    2.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804   -3.1657    0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121   -2.1332   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520   -0.2759    0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551   -1.2781    1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220   -3.1281   -3.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0334   -0.4440    1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3625    0.2294   -1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5474    1.4720   -2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6643    1.5275   -0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6187   -0.3152   -0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7797    2.4098   -2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5408    3.2140    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3134    3.2028   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2996    2.5769    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471    1.0270   -0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907    2.0957    1.9471 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  1  0
 11 12  2  3
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 13 45  1  0
 15 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
M  END

  Mrv1533005141521412D          

 25 25  0  0  0  0            999 V2000
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   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
   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 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    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  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  4  0  0  0
 11 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
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304249

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H31NO6S2/c1-24-9-7-5-3-2-4-6-8-12(17-22)25-16-15(21)14(20)13(19)11(10-18)23-16/h11,13-16,18-22H,2-10H2,1H3

> <INCHI_KEY>
JXHZTRXZIXRIDX-UHFFFAOYSA-N

> <FORMULA>
C16H31NO6S2

> <MOLECULAR_WEIGHT>
397.55

> <EXACT_MASS>
397.15928007

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
43.80192928750362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[1-(hydroxyimino)-9-(methylsulfanyl)nonyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
1.454304455666667

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.576193167040849

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.681103583643289

> <JCHEM_PKA_STRONGEST_BASIC>
0.9944169237962843

> <JCHEM_POLAR_SURFACE_AREA>
122.74000000000002

> <JCHEM_REFRACTIVITY>
100.2745

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[1-(hydroxyimino)-9-(methylsulfanyl)nonyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304249
     RDKit          3D
8-methylthiooctyldesulfoglucosinolate
 56 56  0  0  0  0  0  0  0  0999 V2000
    3.4805    1.9160   -1.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5018    2.2852    0.0915 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340    1.1484    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4225   -0.2354    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5679   -0.9651   -0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1836   -2.3450    0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108   -2.3725    1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302   -1.6110    1.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850   -2.1346    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1129   -1.3063    0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186   -1.8399   -0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884   -2.7514   -1.3806 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3560   -3.2870   -2.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893   -1.2887   -0.7872 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1580   -0.0108    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5082    0.3269    0.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7508    0.9104   -0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2510    0.9900   -1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7692   -0.3071   -1.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1334    2.2889   -1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0864    3.2798   -0.8369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0341    2.4762   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4956    3.0101    1.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700    1.1940    0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5357    1.3968    1.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    1.1385   -2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3038    2.8010   -1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923    1.5590   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4246    1.5625    1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5790    1.0899   -0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155   -0.2452    1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3900   -0.8150    0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0112   -0.9911   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6023   -0.3957   -0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0802   -3.0148    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5387   -2.7860   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574   -3.4413    1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0350   -1.9449    2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365   -0.5400    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223   -1.7598    2.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804   -3.1657    0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121   -2.1332   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520   -0.2759    0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551   -1.2781    1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220   -3.1281   -3.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0334   -0.4440    1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3625    0.2294   -1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5474    1.4720   -2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6643    1.5275   -0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6187   -0.3152   -0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7797    2.4098   -2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5408    3.2140    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3134    3.2028   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2996    2.5769    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471    1.0270   -0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907    2.0957    1.9471 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  1  0
 11 12  2  3
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 13 45  1  0
 15 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  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       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       8.002 -13.860   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      20.005 -16.170   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      18.672 -16.940   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0      21.339 -13.860   0.000  0.00  0.00           S+0
HETATM   15  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      24.006 -13.860   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      25.340 -14.630   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.674 -13.860   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      26.674 -12.320   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      26.674 -16.940   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      24.006 -18.480   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      21.339 -16.940   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                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   15                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0304249
HETATM    1  C1  UNL     1       3.480   1.916  -1.326  1.00  0.00           C  
HETATM    2  S1  UNL     1       4.502   2.285   0.091  1.00  0.00           S  
HETATM    3  C2  UNL     1       5.834   1.148   0.398  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.422  -0.235   0.827  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.568  -0.965  -0.152  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.184  -2.345   0.292  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.411  -2.373   1.569  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.130  -1.611   1.518  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.185  -2.135   0.463  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.113  -1.306   0.468  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.019  -1.840  -0.575  1.00  0.00           C  
HETATM   12  N1  UNL     1      -0.588  -2.751  -1.381  1.00  0.00           N  
HETATM   13  O1  UNL     1      -1.356  -3.287  -2.358  1.00  0.00           O  
HETATM   14  S2  UNL     1      -2.689  -1.289  -0.787  1.00  0.00           S  
HETATM   15  C11 UNL     1      -3.158  -0.011   0.404  1.00  0.00           C  
HETATM   16  O2  UNL     1      -4.508   0.327   0.276  1.00  0.00           O  
HETATM   17  C12 UNL     1      -4.751   0.910  -0.959  1.00  0.00           C  
HETATM   18  C13 UNL     1      -6.251   0.990  -1.130  1.00  0.00           C  
HETATM   19  O3  UNL     1      -6.769  -0.307  -1.077  1.00  0.00           O  
HETATM   20  C14 UNL     1      -4.133   2.289  -1.061  1.00  0.00           C  
HETATM   21  O4  UNL     1      -5.086   3.280  -0.837  1.00  0.00           O  
HETATM   22  C15 UNL     1      -3.034   2.476  -0.039  1.00  0.00           C  
HETATM   23  O5  UNL     1      -3.496   3.010   1.157  1.00  0.00           O  
HETATM   24  C16 UNL     1      -2.270   1.194   0.204  1.00  0.00           C  
HETATM   25  O6  UNL     1      -1.536   1.397   1.370  1.00  0.00           O  
HETATM   26  H1  UNL     1       3.882   1.139  -2.008  1.00  0.00           H  
HETATM   27  H2  UNL     1       3.304   2.801  -1.981  1.00  0.00           H  
HETATM   28  H3  UNL     1       2.492   1.559  -0.976  1.00  0.00           H  
HETATM   29  H4  UNL     1       6.425   1.562   1.268  1.00  0.00           H  
HETATM   30  H5  UNL     1       6.579   1.090  -0.424  1.00  0.00           H  
HETATM   31  H6  UNL     1       5.016  -0.245   1.859  1.00  0.00           H  
HETATM   32  H7  UNL     1       6.390  -0.815   0.904  1.00  0.00           H  
HETATM   33  H8  UNL     1       5.011  -0.991  -1.163  1.00  0.00           H  
HETATM   34  H9  UNL     1       3.602  -0.396  -0.216  1.00  0.00           H  
HETATM   35  H10 UNL     1       5.080  -3.015   0.369  1.00  0.00           H  
HETATM   36  H11 UNL     1       3.539  -2.786  -0.511  1.00  0.00           H  
HETATM   37  H12 UNL     1       3.257  -3.441   1.852  1.00  0.00           H  
HETATM   38  H13 UNL     1       4.035  -1.945   2.377  1.00  0.00           H  
HETATM   39  H14 UNL     1       2.336  -0.540   1.400  1.00  0.00           H  
HETATM   40  H15 UNL     1       1.622  -1.760   2.511  1.00  0.00           H  
HETATM   41  H16 UNL     1       0.880  -3.166   0.729  1.00  0.00           H  
HETATM   42  H17 UNL     1       1.612  -2.133  -0.545  1.00  0.00           H  
HETATM   43  H18 UNL     1       0.252  -0.276   0.168  1.00  0.00           H  
HETATM   44  H19 UNL     1      -0.555  -1.278   1.470  1.00  0.00           H  
HETATM   45  H20 UNL     1      -1.122  -3.128  -3.321  1.00  0.00           H  
HETATM   46  H21 UNL     1      -3.033  -0.444   1.418  1.00  0.00           H  
HETATM   47  H22 UNL     1      -4.363   0.229  -1.741  1.00  0.00           H  
HETATM   48  H23 UNL     1      -6.547   1.472  -2.078  1.00  0.00           H  
HETATM   49  H24 UNL     1      -6.664   1.527  -0.246  1.00  0.00           H  
HETATM   50  H25 UNL     1      -7.619  -0.315  -0.547  1.00  0.00           H  
HETATM   51  H26 UNL     1      -3.780   2.410  -2.105  1.00  0.00           H  
HETATM   52  H27 UNL     1      -5.541   3.214   0.018  1.00  0.00           H  
HETATM   53  H28 UNL     1      -2.313   3.203  -0.467  1.00  0.00           H  
HETATM   54  H29 UNL     1      -4.300   2.577   1.507  1.00  0.00           H  
HETATM   55  H30 UNL     1      -1.547   1.027  -0.618  1.00  0.00           H  
HETATM   56  H31 UNL     1      -1.891   2.096   1.947  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8   37   38
CONECT    8    9   39   40
CONECT    9   10   41   42
CONECT   10   11   43   44
CONECT   11   12   12   14
CONECT   12   13
CONECT   13   45
CONECT   14   15
CONECT   15   16   24   46
CONECT   16   17
CONECT   17   18   20   47
CONECT   18   19   48   49
CONECT   19   50
CONECT   20   21   22   51
CONECT   21   52
CONECT   22   23   24   53
CONECT   23   54
CONECT   24   25   55
CONECT   25   56
END

HMDB0304249
     RDKit          3D
8-methylthiooctyldesulfoglucosinolate
 56 56  0  0  0  0  0  0  0  0999 V2000
    3.4805    1.9160   -1.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5018    2.2852    0.0915 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340    1.1484    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4225   -0.2354    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5679   -0.9651   -0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1836   -2.3450    0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108   -2.3725    1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302   -1.6110    1.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850   -2.1346    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1129   -1.3063    0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186   -1.8399   -0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884   -2.7514   -1.3806 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3560   -3.2870   -2.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893   -1.2887   -0.7872 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1580   -0.0108    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5082    0.3269    0.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7508    0.9104   -0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2510    0.9900   -1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7692   -0.3071   -1.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1334    2.2889   -1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0864    3.2798   -0.8369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0341    2.4762   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4956    3.0101    1.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700    1.1940    0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5357    1.3968    1.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    1.1385   -2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3038    2.8010   -1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923    1.5590   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4246    1.5625    1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5790    1.0899   -0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155   -0.2452    1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3900   -0.8150    0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0112   -0.9911   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6023   -0.3957   -0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0802   -3.0148    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5387   -2.7860   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574   -3.4413    1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0350   -1.9449    2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365   -0.5400    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223   -1.7598    2.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804   -3.1657    0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121   -2.1332   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520   -0.2759    0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551   -1.2781    1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220   -3.1281   -3.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0334   -0.4440    1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3625    0.2294   -1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5474    1.4720   -2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6643    1.5275   -0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6187   -0.3152   -0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7797    2.4098   -2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5408    3.2140    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3134    3.2028   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2996    2.5769    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471    1.0270   -0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907    2.0957    1.9471 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  1  0
 11 12  2  3
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 13 45  1  0
 15 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-{[1-(hydroxyimino)-9-(methylsulphanyl)nonyl]sulphanyl}-6-(hydroxymethyl)oxane-3,4,5-triol	Generator
8-Methylthiooctyldesulfoglucosinolic acid	Generator
8-Methylthiooctyldesulphoglucosinolate	Generator
8-Methylthiooctyldesulphoglucosinolic acid	Generator

Chemical Formula

C₁₆H₃₁NO₆S₂

Average Molecular Weight

397.55

Monoisotopic Molecular Weight

397.15928007

IUPAC Name

2-{[1-(hydroxyimino)-9-(methylsulfanyl)nonyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{[1-(hydroxyimino)-9-(methylsulfanyl)nonyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C16H31NO6S2/c1-24-9-7-5-3-2-4-6-8-12(17-22)25-16-15(21)14(20)13(19)11(10-18)23-16/h11,13-16,18-22H,2-10H2,1H3

InChI Key

JXHZTRXZIXRIDX-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Thioglycosides

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

a glucosinolate (CPDQT-419 )

Ontology

Not Available

Exogenous (HMDB: HMDB0304249)

Herbs and Spices (FooDB: FOOD00866)

Nut

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

Fruit

Pome

Drupe

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

Tropical fruit

Berry

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

Other fruit

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

Citrus

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

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

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

Root vegetable

Cabbage

Leaf vegetable

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

Mushroom

Tuber

Onion-family vegetable

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

Other vegetable

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

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

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

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

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

Gourd

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

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.98	ALOGPS
logP	1.45	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	9.68	ChemAxon
pKa (Strongest Basic)	0.99	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	12	ChemAxon
Refractivity	100.27 m³·mol⁻¹	ChemAxon
Polarizability	43.8 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]+	192.573	32859911
AllCCS	[M+H-H2O]+	190.508	32859911
AllCCS	[M+Na]+	195.005	32859911
AllCCS	[M+NH4]+	194.466	32859911
AllCCS	[M-H]-	189.197	32859911
AllCCS	[M+Na-2H]-	190.322	32859911
AllCCS	[M+HCOO]-	191.701	32859911
DeepCCS	[M+H]+	193.296	30932474
DeepCCS	[M-H]-	190.746	30932474
DeepCCS	[M-2H]-	223.949	30932474
DeepCCS	[M+Na]+	200.152	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 - 8-methylthiooctyldesulfoglucosinolate 10V, Positive-QTOF	splash10-000t-0639000000-f686b8a951a63c412d31	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-methylthiooctyldesulfoglucosinolate 20V, Positive-QTOF	splash10-0301-0938000000-bb18c8c11becad5b6c2a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-methylthiooctyldesulfoglucosinolate 40V, Positive-QTOF	splash10-0a4i-9510000000-9ae3aa78dafd6510e370	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-methylthiooctyldesulfoglucosinolate 10V, Negative-QTOF	splash10-001j-5191000000-648ec598a6f38ff42783	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-methylthiooctyldesulfoglucosinolate 20V, Negative-QTOF	splash10-0f6t-9230000000-7925db9d0de6b409e681	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-methylthiooctyldesulfoglucosinolate 40V, Negative-QTOF	splash10-0005-9420000000-bd2ca215c350efa9c5ce	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-methylthiooctyldesulfoglucosinolate 10V, Positive-QTOF	splash10-0002-0009000000-37e0f61ce2ab8cdc4c3c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-methylthiooctyldesulfoglucosinolate 20V, Positive-QTOF	splash10-0002-0139000000-ad19a7beacd9d4fdde73	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-methylthiooctyldesulfoglucosinolate 40V, Positive-QTOF	splash10-05mx-6930000000-437103e2825b6cb58799	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-methylthiooctyldesulfoglucosinolate 10V, Negative-QTOF	splash10-0002-0009000000-337d83bcb31ccc5a1b1f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-methylthiooctyldesulfoglucosinolate 20V, Negative-QTOF	splash10-001s-8193000000-907b3814c35b7d870af3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-methylthiooctyldesulfoglucosinolate 40V, Negative-QTOF	splash10-056r-9540000000-332d3d69cf742643787c	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

FDB030634

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 8-methylthiooctyldesulfoglucosinolate (HMDB0304249)

MOL for HMDB0304249 (8-methylthiooctyldesulfoglucosinolate)

3D MOL for HMDB0304249 (8-methylthiooctyldesulfoglucosinolate)

3D SDF for HMDB0304249 (8-methylthiooctyldesulfoglucosinolate)

3D-SDF for HMDB0304249 (8-methylthiooctyldesulfoglucosinolate)

PDB for HMDB0304249 (8-methylthiooctyldesulfoglucosinolate)

3D PDB for HMDB0304249 (8-methylthiooctyldesulfoglucosinolate)

SMILES for HMDB0304249 (8-methylthiooctyldesulfoglucosinolate)

INCHI for HMDB0304249 (8-methylthiooctyldesulfoglucosinolate)

Structure for HMDB0304249 (8-methylthiooctyldesulfoglucosinolate)

3D Structure for HMDB0304249 (8-methylthiooctyldesulfoglucosinolate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra