Hmdb loader

Showing metabocard for 6-methylthiohexyldesulfoglucosinolate (HMDB0304232)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 08:13:24 UTC
Update Date2021-09-24 08:13:24 UTC
HMDB IDHMDB0304232
Secondary Accession NumbersNone
Metabolite Identification
Common Name6-methylthiohexyldesulfoglucosinolate
Description2-{[1-(hydroxyimino)-7-(methylsulfanyl)heptyl]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)-7-(methylsulfanyl)heptyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304232 (6-methylthiohexyldesulfoglucosinolate)

  Mrv1533005141521412D          

 23 23  0  0  0  0            999 V2000
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  4  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 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
 13 22  1  0  0  0  0
M  END
Download

3D MOL for HMDB0304232 (6-methylthiohexyldesulfoglucosinolate)

HMDB0304232
     RDKit          3D
6-methylthiohexyldesulfoglucosinolate
 50 50  0  0  0  0  0  0  0  0999 V2000
    8.2358   -0.3923    0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -1.2873    1.4493 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3665   -0.2951    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8116    0.0135    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5806    0.8462    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787    1.2575   -0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079    0.1141   -1.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447   -0.8135   -1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638   -0.2040   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600    1.0162   -0.8752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080    1.7975   -0.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0046   -1.2417    0.1433 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5827   -0.4467    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4289   -1.2362    1.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4827   -0.4696    1.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7625   -1.2866    1.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1772   -1.8628    0.6177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7698    0.7526    0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1246    1.0723    1.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5468    0.5588   -0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3801    1.8210   -1.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3624   -0.3439   -0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7746   -1.6206   -1.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1481   -1.0222    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3993    0.6057    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0218   -0.2779   -0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5728   -0.8516    2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5013    0.6820    2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6250   -0.9467   -0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5656    0.5643   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8949    1.7670    0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785    0.2765    0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916    1.8991   -1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    1.9441   -0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490   -0.5099   -2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    0.5460   -2.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9149   -1.3518   -0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047   -1.6359   -1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0191    2.5013    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535    0.5490    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2184   -0.1255    2.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5692   -2.0823    2.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5665   -0.5944    2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6700   -2.6850    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1961    1.6514    1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2038    1.7150    1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4454    0.1187   -1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5676    1.7692   -1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7649    0.0481   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0815   -2.3033   -1.1325 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  2  3
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 11 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
M  END
Download

3D SDF for HMDB0304232 (6-methylthiohexyldesulfoglucosinolate)

  Mrv1533005141521412D          

 23 23  0  0  0  0            999 V2000
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  4  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 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
 13 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304232

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H27NO6S2/c1-22-7-5-3-2-4-6-10(15-20)23-14-13(19)12(18)11(17)9(8-16)21-14/h9,11-14,16-20H,2-8H2,1H3

> <INCHI_KEY>
RTWFLPZWHKDFBK-UHFFFAOYSA-N

> <FORMULA>
C14H27NO6S2

> <MOLECULAR_WEIGHT>
369.49

> <EXACT_MASS>
369.127979941

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.524805262571334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[1-(hydroxyimino)-7-(methylsulfanyl)heptyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.5651671256666666

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.576111198414488

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.618817967974309

> <JCHEM_PKA_STRONGEST_BASIC>
0.9929570271446668

> <JCHEM_POLAR_SURFACE_AREA>
122.74000000000002

> <JCHEM_REFRACTIVITY>
91.0725

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[1-(hydroxyimino)-7-(methylsulfanyl)heptyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304232 (6-methylthiohexyldesulfoglucosinolate)

HMDB0304232
     RDKit          3D
6-methylthiohexyldesulfoglucosinolate
 50 50  0  0  0  0  0  0  0  0999 V2000
    8.2358   -0.3923    0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -1.2873    1.4493 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3665   -0.2951    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8116    0.0135    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5806    0.8462    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787    1.2575   -0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079    0.1141   -1.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447   -0.8135   -1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638   -0.2040   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600    1.0162   -0.8752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080    1.7975   -0.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0046   -1.2417    0.1433 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5827   -0.4467    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4289   -1.2362    1.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4827   -0.4696    1.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7625   -1.2866    1.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1772   -1.8628    0.6177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7698    0.7526    0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1246    1.0723    1.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5468    0.5588   -0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3801    1.8210   -1.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3624   -0.3439   -0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7746   -1.6206   -1.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1481   -1.0222    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3993    0.6057    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0218   -0.2779   -0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5728   -0.8516    2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5013    0.6820    2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6250   -0.9467   -0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5656    0.5643   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8949    1.7670    0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785    0.2765    0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916    1.8991   -1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    1.9441   -0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490   -0.5099   -2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    0.5460   -2.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9149   -1.3518   -0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047   -1.6359   -1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0191    2.5013    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535    0.5490    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2184   -0.1255    2.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5692   -2.0823    2.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5665   -0.5944    2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6700   -2.6850    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1961    1.6514    1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2038    1.7150    1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4454    0.1187   -1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5676    1.7692   -1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7649    0.0481   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0815   -2.3033   -1.1325 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  2  3
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 11 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
M  END
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PDB for HMDB0304232 (6-methylthiohexyldesulfoglucosinolate)

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       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       6.668 -11.550   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      16.004 -13.860   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      14.670 -14.630   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0      17.338 -11.550   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      20.005 -11.550   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.673 -11.550   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      22.673 -10.010   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      22.673 -14.630   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      20.005 -16.170   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      17.338 -14.630   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   13                                                  
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END
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3D PDB for HMDB0304232 (6-methylthiohexyldesulfoglucosinolate)

COMPND    HMDB0304232
HETATM    1  C1  UNL     1       8.236  -0.392   0.696  1.00  0.00           C  
HETATM    2  S1  UNL     1       6.851  -1.287   1.449  1.00  0.00           S  
HETATM    3  C2  UNL     1       5.367  -0.295   1.504  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.812   0.013   0.109  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.581   0.846   0.340  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.879   1.257  -0.924  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.408   0.114  -1.749  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.445  -0.814  -1.104  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.164  -0.204  -0.673  1.00  0.00           C  
HETATM   10  N1  UNL     1      -0.060   1.016  -0.875  1.00  0.00           N  
HETATM   11  O1  UNL     1      -1.108   1.798  -0.591  1.00  0.00           O  
HETATM   12  S2  UNL     1      -1.005  -1.242   0.143  1.00  0.00           S  
HETATM   13  C9  UNL     1      -2.583  -0.447   0.395  1.00  0.00           C  
HETATM   14  O2  UNL     1      -3.429  -1.236   1.198  1.00  0.00           O  
HETATM   15  C10 UNL     1      -4.483  -0.470   1.639  1.00  0.00           C  
HETATM   16  C11 UNL     1      -5.762  -1.287   1.792  1.00  0.00           C  
HETATM   17  O3  UNL     1      -6.177  -1.863   0.618  1.00  0.00           O  
HETATM   18  C12 UNL     1      -4.770   0.753   0.823  1.00  0.00           C  
HETATM   19  O4  UNL     1      -6.125   1.072   1.017  1.00  0.00           O  
HETATM   20  C13 UNL     1      -4.547   0.559  -0.662  1.00  0.00           C  
HETATM   21  O5  UNL     1      -4.380   1.821  -1.226  1.00  0.00           O  
HETATM   22  C14 UNL     1      -3.362  -0.344  -0.926  1.00  0.00           C  
HETATM   23  O6  UNL     1      -3.775  -1.621  -1.323  1.00  0.00           O  
HETATM   24  H1  UNL     1       9.148  -1.022   0.869  1.00  0.00           H  
HETATM   25  H2  UNL     1       8.399   0.606   1.171  1.00  0.00           H  
HETATM   26  H3  UNL     1       8.022  -0.278  -0.393  1.00  0.00           H  
HETATM   27  H4  UNL     1       4.573  -0.852   2.035  1.00  0.00           H  
HETATM   28  H5  UNL     1       5.501   0.682   2.010  1.00  0.00           H  
HETATM   29  H6  UNL     1       4.625  -0.947  -0.367  1.00  0.00           H  
HETATM   30  H7  UNL     1       5.566   0.564  -0.505  1.00  0.00           H  
HETATM   31  H8  UNL     1       3.895   1.767   0.866  1.00  0.00           H  
HETATM   32  H9  UNL     1       2.878   0.277   0.969  1.00  0.00           H  
HETATM   33  H10 UNL     1       3.592   1.899  -1.518  1.00  0.00           H  
HETATM   34  H11 UNL     1       2.065   1.944  -0.637  1.00  0.00           H  
HETATM   35  H12 UNL     1       3.249  -0.510  -2.141  1.00  0.00           H  
HETATM   36  H13 UNL     1       1.948   0.546  -2.687  1.00  0.00           H  
HETATM   37  H14 UNL     1       1.915  -1.352  -0.233  1.00  0.00           H  
HETATM   38  H15 UNL     1       1.205  -1.636  -1.828  1.00  0.00           H  
HETATM   39  H16 UNL     1      -1.019   2.501   0.154  1.00  0.00           H  
HETATM   40  H17 UNL     1      -2.453   0.549   0.800  1.00  0.00           H  
HETATM   41  H18 UNL     1      -4.218  -0.125   2.673  1.00  0.00           H  
HETATM   42  H19 UNL     1      -5.569  -2.082   2.530  1.00  0.00           H  
HETATM   43  H20 UNL     1      -6.567  -0.594   2.142  1.00  0.00           H  
HETATM   44  H21 UNL     1      -5.670  -2.685   0.372  1.00  0.00           H  
HETATM   45  H22 UNL     1      -4.196   1.651   1.152  1.00  0.00           H  
HETATM   46  H23 UNL     1      -6.204   1.715   1.765  1.00  0.00           H  
HETATM   47  H24 UNL     1      -5.445   0.119  -1.153  1.00  0.00           H  
HETATM   48  H25 UNL     1      -3.568   1.769  -1.808  1.00  0.00           H  
HETATM   49  H26 UNL     1      -2.765   0.048  -1.734  1.00  0.00           H  
HETATM   50  H27 UNL     1      -3.082  -2.303  -1.132  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   10   12
CONECT   10   11
CONECT   11   39
CONECT   12   13
CONECT   13   14   22   40
CONECT   14   15
CONECT   15   16   18   41
CONECT   16   17   42   43
CONECT   17   44
CONECT   18   19   20   45
CONECT   19   46
CONECT   20   21   22   47
CONECT   21   48
CONECT   22   23   49
CONECT   23   50
END
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SMILES for HMDB0304232 (6-methylthiohexyldesulfoglucosinolate)

CSCCCCCCC(SC1OC(CO)C(O)C(O)C1O)=NO
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INCHI for HMDB0304232 (6-methylthiohexyldesulfoglucosinolate)

InChI=1S/C14H27NO6S2/c1-22-7-5-3-2-4-6-10(15-20)23-14-13(19)12(18)11(17)9(8-16)21-14/h9,11-14,16-20H,2-8H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-{[1-(hydroxyimino)-7-(methylsulphanyl)heptyl]sulphanyl}-6-(hydroxymethyl)oxane-3,4,5-triolGenerator
6-Methylthiohexyldesulfoglucosinolic acidGenerator
6-MethylthiohexyldesulphoglucosinolateGenerator
6-Methylthiohexyldesulphoglucosinolic acidGenerator
Chemical FormulaC14H27NO6S2
Average Molecular Weight369.49
Monoisotopic Molecular Weight369.127979941
IUPAC Name2-{[1-(hydroxyimino)-7-(methylsulfanyl)heptyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-{[1-(hydroxyimino)-7-(methylsulfanyl)heptyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
CSCCCCCCC(SC1OC(CO)C(O)C(O)C1O)=NO
InChI Identifier
InChI=1S/C14H27NO6S2/c1-22-7-5-3-2-4-6-10(15-20)23-14-13(19)12(18)11(17)9(8-16)21-14/h9,11-14,16-20H,2-8H2,1H3
InChI KeyRTWFLPZWHKDFBK-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentThioglycosides
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 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 IDFDB030603
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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