Hmdb loader

Showing metabocard for 4-methylthiobutyldesulfoglucosinolate (HMDB0304187)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 07:52:17 UTC
Update Date2021-09-24 07:52:17 UTC
HMDB IDHMDB0304187
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-methylthiobutyldesulfoglucosinolate
Description4-methylthiobutyldesulfoglucosinolate is a member of the class of compounds known as thioglycosides. Thioglycosides are glycoside in which a sugar group is bonded through one carbon to another group via a S-glycosidic bond. 4-methylthiobutyldesulfoglucosinolate is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 4-methylthiobutyldesulfoglucosinolate can be found in a number of food items such as grapefruit/pummelo hybrid, winged bean, european cranberry, and eggplant, which makes 4-methylthiobutyldesulfoglucosinolate a potential biomarker for the consumption of these food products.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304187 (4-methylthiobutyldesulfoglucosinolate)

  Mrv1533005141521402D          

 21 21  0  0  0  0            999 V2000
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 O   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 O   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
    7.1447   -6.6000    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  2  0  0  0  0
  8  9  1  4  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 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
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 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
 11 20  1  0  0  0  0
M  END
Download

3D MOL for HMDB0304187 (4-methylthiobutyldesulfoglucosinolate)

HMDB0304187
     RDKit          3D
4-methylthiobutyldesulfoglucosinolate
 44 44  0  0  0  0  0  0  0  0999 V2000
    7.5424   -0.1492   -0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0061    0.0363    1.1264 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3288    0.7657    1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4217   -0.2835    0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936    0.1759    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008   -0.9439   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629   -0.6096   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2402   -0.5919   -1.5688 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232   -0.8820   -2.6531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1413   -0.2563    1.0671 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493    0.1392    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254   -0.9381    0.3566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552   -0.7983    0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171   -1.4493   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1699   -1.3684   -0.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3432    0.6168    1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7239    0.7647    0.7563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6442    1.6196    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2809    1.6361   -1.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484    1.3240   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855    1.1581   -1.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0018   -1.1544   -0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6694   -0.0912   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2131    0.6862   -0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981    1.6501    0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9954    1.0553    2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5184   -1.2488    0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7680   -0.4470   -0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863    1.0828   -0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6396    0.3811    1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3586   -1.8528    0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6847   -1.1743   -1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667   -1.7897   -3.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2853    0.3442    1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0618   -1.4000    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6712   -0.9422   -1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5591   -2.5099   -0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7080   -1.1934   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2379    0.8858    2.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2680    0.4340    1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8061    2.6369    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7587    2.0811   -1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6022    2.1952    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773    0.4051   -1.7172 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  2  3
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  9 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
M  END
Download

3D SDF for HMDB0304187 (4-methylthiobutyldesulfoglucosinolate)

  Mrv1533005141521402D          

 21 21  0  0  0  0            999 V2000
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 O   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 O   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
    7.1447   -6.6000    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  2  0  0  0  0
  8  9  1  4  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 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
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 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
 11 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304187

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H23NO6S2/c1-20-5-3-2-4-8(13-18)21-12-11(17)10(16)9(15)7(6-14)19-12/h7,9-12,14-18H,2-6H2,1H3

> <INCHI_KEY>
WILLOUKDISBKTQ-UHFFFAOYSA-N

> <FORMULA>
C12H23NO6S2

> <MOLECULAR_WEIGHT>
341.44

> <EXACT_MASS>
341.096679813

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.23126480948609

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-0.32397020433333307

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.57614934261279

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.648940407859007

> <JCHEM_PKA_STRONGEST_BASIC>
0.8873992544393889

> <JCHEM_POLAR_SURFACE_AREA>
122.74000000000002

> <JCHEM_REFRACTIVITY>
81.8705

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.17e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304187 (4-methylthiobutyldesulfoglucosinolate)

HMDB0304187
     RDKit          3D
4-methylthiobutyldesulfoglucosinolate
 44 44  0  0  0  0  0  0  0  0999 V2000
    7.5424   -0.1492   -0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0061    0.0363    1.1264 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3288    0.7657    1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4217   -0.2835    0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936    0.1759    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008   -0.9439   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629   -0.6096   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2402   -0.5919   -1.5688 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232   -0.8820   -2.6531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1413   -0.2563    1.0671 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493    0.1392    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254   -0.9381    0.3566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552   -0.7983    0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171   -1.4493   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1699   -1.3684   -0.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3432    0.6168    1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7239    0.7647    0.7563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6442    1.6196    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2809    1.6361   -1.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484    1.3240   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855    1.1581   -1.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0018   -1.1544   -0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6694   -0.0912   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2131    0.6862   -0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981    1.6501    0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9954    1.0553    2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5184   -1.2488    0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7680   -0.4470   -0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863    1.0828   -0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6396    0.3811    1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3586   -1.8528    0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6847   -1.1743   -1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667   -1.7897   -3.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2853    0.3442    1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0618   -1.4000    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6712   -0.9422   -1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5591   -2.5099   -0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7080   -1.1934   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2379    0.8858    2.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2680    0.4340    1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8061    2.6369    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7587    2.0811   -1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6022    2.1952    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773    0.4051   -1.7172 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  2  3
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  9 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
M  END
Download

PDB for HMDB0304187 (4-methylthiobutyldesulfoglucosinolate)

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       5.335  -9.240   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      12.003 -11.550   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0      13.337  -9.240   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.004  -9.240   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      18.672  -7.700   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      18.672 -12.320   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      16.004 -13.860   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.337 -12.320   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   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   11                                                  
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END
Download

3D PDB for HMDB0304187 (4-methylthiobutyldesulfoglucosinolate)

COMPND    HMDB0304187
HETATM    1  C1  UNL     1       7.542  -0.149  -0.600  1.00  0.00           C  
HETATM    2  S1  UNL     1       7.006   0.036   1.126  1.00  0.00           S  
HETATM    3  C2  UNL     1       5.329   0.766   1.104  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.422  -0.284   0.472  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.994   0.176   0.383  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.201  -0.944  -0.256  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.763  -0.610  -0.400  1.00  0.00           C  
HETATM    8  N1  UNL     1       0.240  -0.592  -1.569  1.00  0.00           N  
HETATM    9  O1  UNL     1       1.023  -0.882  -2.653  1.00  0.00           O  
HETATM   10  S2  UNL     1      -0.141  -0.256   1.067  1.00  0.00           S  
HETATM   11  C7  UNL     1      -1.849   0.139   0.842  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.625  -0.938   0.357  1.00  0.00           O  
HETATM   13  C8  UNL     1      -3.955  -0.798   0.743  1.00  0.00           C  
HETATM   14  C9  UNL     1      -4.817  -1.449  -0.295  1.00  0.00           C  
HETATM   15  O3  UNL     1      -6.170  -1.368  -0.008  1.00  0.00           O  
HETATM   16  C10 UNL     1      -4.343   0.617   1.013  1.00  0.00           C  
HETATM   17  O4  UNL     1      -5.724   0.765   0.756  1.00  0.00           O  
HETATM   18  C11 UNL     1      -3.644   1.620   0.125  1.00  0.00           C  
HETATM   19  O5  UNL     1      -4.281   1.636  -1.096  1.00  0.00           O  
HETATM   20  C12 UNL     1      -2.148   1.324  -0.001  1.00  0.00           C  
HETATM   21  O6  UNL     1      -1.885   1.158  -1.342  1.00  0.00           O  
HETATM   22  H1  UNL     1       8.002  -1.154  -0.773  1.00  0.00           H  
HETATM   23  H2  UNL     1       6.669  -0.091  -1.304  1.00  0.00           H  
HETATM   24  H3  UNL     1       8.213   0.686  -0.832  1.00  0.00           H  
HETATM   25  H4  UNL     1       5.398   1.650   0.436  1.00  0.00           H  
HETATM   26  H5  UNL     1       4.995   1.055   2.101  1.00  0.00           H  
HETATM   27  H6  UNL     1       4.518  -1.249   0.983  1.00  0.00           H  
HETATM   28  H7  UNL     1       4.768  -0.447  -0.580  1.00  0.00           H  
HETATM   29  H8  UNL     1       2.986   1.083  -0.272  1.00  0.00           H  
HETATM   30  H9  UNL     1       2.640   0.381   1.402  1.00  0.00           H  
HETATM   31  H10 UNL     1       2.359  -1.853   0.391  1.00  0.00           H  
HETATM   32  H11 UNL     1       2.685  -1.174  -1.221  1.00  0.00           H  
HETATM   33  H12 UNL     1       1.167  -1.790  -3.047  1.00  0.00           H  
HETATM   34  H13 UNL     1      -2.285   0.344   1.864  1.00  0.00           H  
HETATM   35  H14 UNL     1      -4.062  -1.400   1.686  1.00  0.00           H  
HETATM   36  H15 UNL     1      -4.671  -0.942  -1.288  1.00  0.00           H  
HETATM   37  H16 UNL     1      -4.559  -2.510  -0.411  1.00  0.00           H  
HETATM   38  H17 UNL     1      -6.708  -1.193  -0.818  1.00  0.00           H  
HETATM   39  H18 UNL     1      -4.238   0.886   2.105  1.00  0.00           H  
HETATM   40  H19 UNL     1      -6.268   0.434   1.499  1.00  0.00           H  
HETATM   41  H20 UNL     1      -3.806   2.637   0.583  1.00  0.00           H  
HETATM   42  H21 UNL     1      -3.759   2.081  -1.808  1.00  0.00           H  
HETATM   43  H22 UNL     1      -1.602   2.195   0.409  1.00  0.00           H  
HETATM   44  H23 UNL     1      -2.377   0.405  -1.717  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8    8   10
CONECT    8    9
CONECT    9   33
CONECT   10   11
CONECT   11   12   20   34
CONECT   12   13
CONECT   13   14   16   35
CONECT   14   15   36   37
CONECT   15   38
CONECT   16   17   18   39
CONECT   17   40
CONECT   18   19   20   41
CONECT   19   42
CONECT   20   21   43
CONECT   21   44
END
Download

SMILES for HMDB0304187 (4-methylthiobutyldesulfoglucosinolate)

CSCCCCC(SC1OC(CO)C(O)C(O)C1O)=NO
Download

INCHI for HMDB0304187 (4-methylthiobutyldesulfoglucosinolate)

InChI=1S/C12H23NO6S2/c1-20-5-3-2-4-8(13-18)21-12-11(17)10(16)9(15)7(6-14)19-12/h7,9-12,14-18H,2-6H2,1H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
2-{[1-(hydroxyimino)-5-(methylsulphanyl)pentyl]sulphanyl}-6-(hydroxymethyl)oxane-3,4,5-triolGenerator
4-Methylthiobutyldesulfoglucosinolic acidGenerator
4-MethylthiobutyldesulphoglucosinolateGenerator
4-Methylthiobutyldesulphoglucosinolic acidGenerator
Chemical FormulaC12H23NO6S2
Average Molecular Weight341.44
Monoisotopic Molecular Weight341.096679813
IUPAC Name2-{[1-(hydroxyimino)-5-(methylsulfanyl)pentyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-{[1-(hydroxyimino)-5-(methylsulfanyl)pentyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
CSCCCCC(SC1OC(CO)C(O)C(O)C1O)=NO
InChI Identifier
InChI=1S/C12H23NO6S2/c1-20-5-3-2-4-8(13-18)21-12-11(17)10(16)9(15)7(6-14)19-12/h7,9-12,14-18H,2-6H2,1H3
InChI KeyWILLOUKDISBKTQ-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 Descriptors
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 IDFDB030515
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound548354
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