Hmdb loader

Showing metabocard for 6-methylsulfinylhexyl glucosinolate (HMDB0304231)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 08:12:59 UTC
Update Date2021-09-24 08:12:59 UTC
HMDB IDHMDB0304231
Secondary Accession NumbersNone
Metabolite Identification
Common Name6-methylsulfinylhexyl glucosinolate
Description2-(hydroxymethyl)-6-({7-methanesulfinyl-1-[(sulfonatooxy)imino]heptyl}sulfanyl)oxane-3,4,5-triol belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Based on a literature review very few articles have been published on 2-(hydroxymethyl)-6-({7-methanesulfinyl-1-[(sulfonatooxy)imino]heptyl}sulfanyl)oxane-3,4,5-triol.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304231 (6-methylsulfinylhexyl glucosinolate)


  Mrv1533005141521412D          

 28 28  0  0  0  0            999 V2000
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4480   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2730    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 18 27  1  0  0  0  0
M  CHG  1  16  -1
M  END
Download

3D MOL for HMDB0304231 (6-methylsulfinylhexyl glucosinolate)

HMDB0304231
     RDKit          3D
6-methylsulfinylhexyl glucosinolate
 54 54  0  0  0  0  0  0  0  0999 V2000
    6.2118    0.4589    1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8939   -0.3054    0.0575 S   0  0  0  0  0  4  0  0  0  0  0  0
    8.3837   -0.5214    0.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0485   -1.7332   -0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -1.5688   -0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6950   -1.0699    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805   -1.0199   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1955   -0.1142   -1.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7812    0.0085   -2.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    0.6156   -1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4181    1.1726   -0.1333 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0207    1.8091    0.9533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067    3.4777    1.2229 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.3676    3.8596    1.6960 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547    3.7593    2.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550    4.3307   -0.1499 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.8524    0.4560   -1.4753 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122    1.0730   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2647    0.9121   -0.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8686   -0.2915   -0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3492   -0.1263   -0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0360   -1.3323   -0.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7121   -0.9174    0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7513   -1.9233    0.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854    0.1440    1.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9811    1.3094    1.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8282    0.5253    1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9548   -0.5595    1.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951   -0.2413    2.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0568    0.7268    2.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6713    1.3841    1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5976   -2.1019   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1192   -2.5835    0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688   -2.5909   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5646   -0.9379   -1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012   -0.0165    0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783   -1.7249    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6117   -0.7204    0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340   -2.0422   -0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521   -0.5940   -2.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6795    0.8473   -1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279    0.6965   -2.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4457   -0.9754   -2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412    2.1821   -0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4878   -1.0023   -1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8254    0.5839   -0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5600    0.2744   -1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6028   -2.0456   -1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6495   -1.3803    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8535   -2.5089   -0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1344   -0.2186    2.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4562    2.0362    2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4613    1.3013    1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6897   -0.7767    0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 10 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
M  CHG  1  16  -1
M  END
Download

3D SDF for HMDB0304231 (6-methylsulfinylhexyl glucosinolate)


  Mrv1533005141521412D          

 28 28  0  0  0  0            999 V2000
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4480   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2730    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 18 27  1  0  0  0  0
M  CHG  1  16  -1
M  END
> <DATABASE_ID>
HMDB0304231

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(=O)CCCCCCC(SC1OC(CO)C(O)C(O)C1O)=NOS([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H27NO10S3/c1-27(20)7-5-3-2-4-6-10(15-25-28(21,22)23)26-14-13(19)12(18)11(17)9(8-16)24-14/h9,11-14,16-19H,2-8H2,1H3,(H,21,22,23)/p-1

> <INCHI_KEY>
OOGAQHVYHLPICD-UHFFFAOYSA-M

> <FORMULA>
C14H26NO10S3

> <MOLECULAR_WEIGHT>
464.54

> <EXACT_MASS>
464.072433143

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
44.78247001399945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-3.6913854517636175

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.447675813618936

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.5001162857587227

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3200691682963889

> <JCHEM_POLAR_SURFACE_AREA>
186.01

> <JCHEM_REFRACTIVITY>
101.69930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304231 (6-methylsulfinylhexyl glucosinolate)

HMDB0304231
     RDKit          3D
6-methylsulfinylhexyl glucosinolate
 54 54  0  0  0  0  0  0  0  0999 V2000
    6.2118    0.4589    1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8939   -0.3054    0.0575 S   0  0  0  0  0  4  0  0  0  0  0  0
    8.3837   -0.5214    0.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0485   -1.7332   -0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -1.5688   -0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6950   -1.0699    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805   -1.0199   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1955   -0.1142   -1.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7812    0.0085   -2.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    0.6156   -1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4181    1.1726   -0.1333 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0207    1.8091    0.9533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067    3.4777    1.2229 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.3676    3.8596    1.6960 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547    3.7593    2.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550    4.3307   -0.1499 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.8524    0.4560   -1.4753 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122    1.0730   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2647    0.9121   -0.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8686   -0.2915   -0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3492   -0.1263   -0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0360   -1.3323   -0.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7121   -0.9174    0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7513   -1.9233    0.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854    0.1440    1.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9811    1.3094    1.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8282    0.5253    1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9548   -0.5595    1.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951   -0.2413    2.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0568    0.7268    2.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6713    1.3841    1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5976   -2.1019   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1192   -2.5835    0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688   -2.5909   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5646   -0.9379   -1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012   -0.0165    0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783   -1.7249    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6117   -0.7204    0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340   -2.0422   -0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521   -0.5940   -2.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6795    0.8473   -1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279    0.6965   -2.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4457   -0.9754   -2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412    2.1821   -0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4878   -1.0023   -1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8254    0.5839   -0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5600    0.2744   -1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6028   -2.0456   -1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6495   -1.3803    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8535   -2.5089   -0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1344   -0.2186    2.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4562    2.0362    2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4613    1.3013    1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6897   -0.7767    0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 10 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
M  CHG  1  16  -1
M  END
Download

PDB for HMDB0304231 (6-methylsulfinylhexyl glucosinolate)

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      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      12.003  -2.310   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      12.003  -3.850   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      21.339   0.000   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      22.673   0.770   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0      24.006   0.000   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0      23.236  -1.334   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      24.776   1.334   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      25.340  -0.770   0.000  0.00  0.00           O-1
HETATM   17  S   UNK     0      22.673  -2.310   0.000  0.00  0.00           S+0
HETATM   18  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      24.006  -4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      24.006  -6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.340  -6.930   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      26.674  -6.160   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      22.673  -6.930   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      22.673  -8.470   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      21.339  -6.160   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      20.005  -6.930   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      20.005  -3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17   10   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   18                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END
Download

3D PDB for HMDB0304231 (6-methylsulfinylhexyl glucosinolate)

COMPND    HMDB0304231
HETATM    1  C1  UNL     1       6.212   0.459   1.516  1.00  0.00           C  
HETATM    2  S1  UNL     1       6.894  -0.305   0.058  1.00  0.00           S  
HETATM    3  O1  UNL     1       8.384  -0.521   0.233  1.00  0.00           O  
HETATM    4  C2  UNL     1       6.048  -1.733  -0.519  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.629  -1.569  -0.924  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.695  -1.070   0.111  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.280  -1.020  -0.411  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.195  -0.114  -1.589  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.781   0.009  -2.129  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.153   0.616  -1.100  1.00  0.00           C  
HETATM   11  N1  UNL     1       0.418   1.173  -0.133  1.00  0.00           N  
HETATM   12  O2  UNL     1       0.021   1.809   0.953  1.00  0.00           O  
HETATM   13  S2  UNL     1       0.007   3.478   1.223  1.00  0.00           S  
HETATM   14  O3  UNL     1      -1.368   3.860   1.696  1.00  0.00           O  
HETATM   15  O4  UNL     1       0.955   3.759   2.359  1.00  0.00           O  
HETATM   16  O5  UNL     1       0.455   4.331  -0.150  1.00  0.00           O1-
HETATM   17  S3  UNL     1      -1.852   0.456  -1.475  1.00  0.00           S  
HETATM   18  C9  UNL     1      -3.012   1.073  -0.248  1.00  0.00           C  
HETATM   19  O6  UNL     1      -4.265   0.912  -0.792  1.00  0.00           O  
HETATM   20  C10 UNL     1      -4.869  -0.291  -0.644  1.00  0.00           C  
HETATM   21  C11 UNL     1      -6.349  -0.126  -0.902  1.00  0.00           C  
HETATM   22  O7  UNL     1      -7.036  -1.332  -0.763  1.00  0.00           O  
HETATM   23  C12 UNL     1      -4.712  -0.917   0.713  1.00  0.00           C  
HETATM   24  O8  UNL     1      -3.751  -1.923   0.661  1.00  0.00           O  
HETATM   25  C13 UNL     1      -4.185   0.144   1.672  1.00  0.00           C  
HETATM   26  O9  UNL     1      -4.981   1.309   1.571  1.00  0.00           O  
HETATM   27  C14 UNL     1      -2.828   0.525   1.116  1.00  0.00           C  
HETATM   28  O10 UNL     1      -1.955  -0.560   1.172  1.00  0.00           O  
HETATM   29  H1  UNL     1       5.595  -0.241   2.105  1.00  0.00           H  
HETATM   30  H2  UNL     1       7.057   0.727   2.232  1.00  0.00           H  
HETATM   31  H3  UNL     1       5.671   1.384   1.267  1.00  0.00           H  
HETATM   32  H4  UNL     1       6.598  -2.102  -1.431  1.00  0.00           H  
HETATM   33  H5  UNL     1       6.119  -2.583   0.206  1.00  0.00           H  
HETATM   34  H6  UNL     1       4.269  -2.591  -1.240  1.00  0.00           H  
HETATM   35  H7  UNL     1       4.565  -0.938  -1.850  1.00  0.00           H  
HETATM   36  H8  UNL     1       4.001  -0.017   0.406  1.00  0.00           H  
HETATM   37  H9  UNL     1       3.778  -1.725   1.014  1.00  0.00           H  
HETATM   38  H10 UNL     1       1.612  -0.720   0.417  1.00  0.00           H  
HETATM   39  H11 UNL     1       1.934  -2.042  -0.711  1.00  0.00           H  
HETATM   40  H12 UNL     1       2.752  -0.594  -2.447  1.00  0.00           H  
HETATM   41  H13 UNL     1       2.679   0.847  -1.408  1.00  0.00           H  
HETATM   42  H14 UNL     1       0.828   0.697  -2.982  1.00  0.00           H  
HETATM   43  H15 UNL     1       0.446  -0.975  -2.451  1.00  0.00           H  
HETATM   44  H16 UNL     1      -2.841   2.182  -0.188  1.00  0.00           H  
HETATM   45  H17 UNL     1      -4.488  -1.002  -1.397  1.00  0.00           H  
HETATM   46  H18 UNL     1      -6.825   0.584  -0.171  1.00  0.00           H  
HETATM   47  H19 UNL     1      -6.560   0.274  -1.903  1.00  0.00           H  
HETATM   48  H20 UNL     1      -6.603  -2.046  -1.298  1.00  0.00           H  
HETATM   49  H21 UNL     1      -5.649  -1.380   1.080  1.00  0.00           H  
HETATM   50  H22 UNL     1      -3.853  -2.509  -0.114  1.00  0.00           H  
HETATM   51  H23 UNL     1      -4.134  -0.219   2.698  1.00  0.00           H  
HETATM   52  H24 UNL     1      -4.456   2.036   2.036  1.00  0.00           H  
HETATM   53  H25 UNL     1      -2.461   1.301   1.836  1.00  0.00           H  
HETATM   54  H26 UNL     1      -1.690  -0.777   0.252  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    3    4
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8   38   39
CONECT    8    9   40   41
CONECT    9   10   42   43
CONECT   10   11   11   17
CONECT   11   12
CONECT   12   13
CONECT   13   14   14   15   15
CONECT   13   16
CONECT   17   18
CONECT   18   19   27   44
CONECT   19   20
CONECT   20   21   23   45
CONECT   21   22   46   47
CONECT   22   48
CONECT   23   24   25   49
CONECT   24   50
CONECT   25   26   27   51
CONECT   26   52
CONECT   27   28   53
CONECT   28   54
END
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SMILES for HMDB0304231 (6-methylsulfinylhexyl glucosinolate)

CS(=O)CCCCCCC(SC1OC(CO)C(O)C(O)C1O)=NOS([O-])(=O)=O
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INCHI for HMDB0304231 (6-methylsulfinylhexyl glucosinolate)

InChI=1S/C14H27NO10S3/c1-27(20)7-5-3-2-4-6-10(15-25-28(21,22)23)26-14-13(19)12(18)11(17)9(8-16)24-14/h9,11-14,16-19H,2-8H2,1H3,(H,21,22,23)/p-1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(Hydroxymethyl)-6-({7-methanesulphinyl-1-[(sulphonatooxy)imino]heptyl}sulphanyl)oxane-3,4,5-triolGenerator
6-Methylsulfinylhexyl glucosinolic acidGenerator
6-Methylsulphinylhexyl glucosinolateGenerator
6-Methylsulphinylhexyl glucosinolic acidGenerator
Chemical FormulaC14H26NO10S3
Average Molecular Weight464.54
Monoisotopic Molecular Weight464.072433143
IUPAC Name2-(hydroxymethyl)-6-({7-methanesulfinyl-1-[(sulfonatooxy)imino]heptyl}sulfanyl)oxane-3,4,5-triol
Traditional Name2-(hydroxymethyl)-6-({7-methanesulfinyl-1-[(sulfonatooxy)imino]heptyl}sulfanyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
CS(=O)CCCCCCC(SC1OC(CO)C(O)C(O)C1O)=NOS([O-])(=O)=O
InChI Identifier
InChI=1S/C14H27NO10S3/c1-27(20)7-5-3-2-4-6-10(15-25-28(21,22)23)26-14-13(19)12(18)11(17)9(8-16)24-14/h9,11-14,16-19H,2-8H2,1H3,(H,21,22,23)/p-1
InChI KeyOOGAQHVYHLPICD-UHFFFAOYSA-M
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentAlkylglucosinolates
Alternative Parents
Substituents
  • Alkylglucosinolate
  • Glycosyl compound
  • S-glycosyl compound
  • Oxane
  • Monothioacetal
  • Organic sulfuric acid or derivatives
  • Secondary alcohol
  • Sulfoxide
  • Polyol
  • Oxacycle
  • Organoheterocyclic compound
  • Sulfinyl compound
  • Sulfenyl compound
  • Primary alcohol
  • Alcohol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Organic anion
  • 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
PropertyValueSource
logP-0.44ALOGPS
logP-3.7ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)-3.5ChemAxon
pKa (Strongest Basic)-0.32ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area186.01 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity101.7 m³·mol⁻¹ChemAxon
Polarizability44.78 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+198.80632859911
AllCCS[M+H-H2O]+196.99732859911
AllCCS[M+Na]+200.92332859911
AllCCS[M+NH4]+200.45432859911
AllCCS[M-H]-191.06632859911
AllCCS[M+Na-2H]-191.62932859911
AllCCS[M+HCOO]-192.39132859911
DeepCCS[M+H]+199.88930932474
DeepCCS[M-H]-196.43730932474
DeepCCS[M-2H]-231.8830932474
DeepCCS[M+Na]+208.17130932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-methylsulfinylhexyl glucosinolate 10V, Negative-QTOFsplash10-03di-6039100000-0c756045910b24e8d3f02019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-methylsulfinylhexyl glucosinolate 20V, Negative-QTOFsplash10-03di-9110000000-06c519e8070bdaad80002019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-methylsulfinylhexyl glucosinolate 40V, Negative-QTOFsplash10-03di-9510000000-9b18a0bb996fe55a27bc2019-02-23Wishart LabView Spectrum
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 IDFDB030602
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74960763
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