Hmdb loader

Showing metabocard for 3-methylsulfinylpropyl-glucosinolate (HMDB0304141)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 07:31:07 UTC
Update Date2021-09-24 07:31:07 UTC
HMDB IDHMDB0304141
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-methylsulfinylpropyl-glucosinolate
Description2-(hydroxymethyl)-6-({4-methanesulfinyl-1-[(sulfonatooxy)imino]butyl}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-({4-methanesulfinyl-1-[(sulfonatooxy)imino]butyl}sulfanyl)oxane-3,4,5-triol.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304141 (3-methylsulfinylpropyl-glucosinolate)

  Mrv1533004241501592D          

 25 25  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  5  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -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  2  0  0  0  0
  8  9  1  4  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  7 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
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  CHG  1  13  -1
M  END
Download

3D MOL for HMDB0304141 (3-methylsulfinylpropyl-glucosinolate)

HMDB0304141
     RDKit          3D
3-methylsulfinylpropyl-glucosinolate
 45 45  0  0  0  0  0  0  0  0999 V2000
    5.7834   -1.6779   -0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8582    0.1350   -0.8165 S   0  0  0  0  0  4  0  0  0  0  0  0
    7.2491    0.5238   -0.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6711    0.8243    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2501    0.4130   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565    1.0510    1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    0.7561    0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125    1.7087    0.6547 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4810    3.0386    0.6219 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1753    4.0165   -0.7374 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.2816    4.2859   -0.7948 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067    3.3525   -2.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    5.4597   -0.6034 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.3395   -0.9055    0.8606 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203   -1.0517    0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2069   -0.5374    1.5970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4832   -0.3439    1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6075    1.1473    0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8997    1.4166    0.3373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9748   -1.1512    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1472   -0.3333   -1.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2080   -2.3673   -0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9479   -3.5469   -0.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708   -2.4765    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031   -3.0896   -0.4203 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.0362   -0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5867   -2.1002   -0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0438   -1.9986   -1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690    0.5377    1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7440    1.9314    0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200    0.8676   -0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1506   -0.6836   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346    0.6819    2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474    2.1482    1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6742   -0.4918   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1503   -0.4525    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9216    1.3249   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4006    1.7957    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9709    2.3996    0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0310   -1.4830    0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8502   -0.7328   -1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9878   -2.3667   -1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4320   -4.3468   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207   -3.0249    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8997   -2.6179   -1.2976 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  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  7 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
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
M  CHG  1  13  -1
M  END
Download

3D SDF for HMDB0304141 (3-methylsulfinylpropyl-glucosinolate)

  Mrv1533004241501592D          

 25 25  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  5  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -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  2  0  0  0  0
  8  9  1  4  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  7 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
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  CHG  1  13  -1
M  END
> <DATABASE_ID>
HMDB0304141

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/p-1

> <INCHI_KEY>
PHYYADMVYQURSX-UHFFFAOYSA-M

> <FORMULA>
C11H20NO10S3

> <MOLECULAR_WEIGHT>
422.46

> <EXACT_MASS>
422.02548295

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
38.797381528863234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.18

> <JCHEM_LOGP>
-5.130768098874457

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.447674453512157

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.679235365764975

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5072423700546337

> <JCHEM_POLAR_SURFACE_AREA>
186.01

> <JCHEM_REFRACTIVITY>
87.89630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304141 (3-methylsulfinylpropyl-glucosinolate)

HMDB0304141
     RDKit          3D
3-methylsulfinylpropyl-glucosinolate
 45 45  0  0  0  0  0  0  0  0999 V2000
    5.7834   -1.6779   -0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8582    0.1350   -0.8165 S   0  0  0  0  0  4  0  0  0  0  0  0
    7.2491    0.5238   -0.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6711    0.8243    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2501    0.4130   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565    1.0510    1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    0.7561    0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125    1.7087    0.6547 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4810    3.0386    0.6219 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1753    4.0165   -0.7374 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.2816    4.2859   -0.7948 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067    3.3525   -2.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    5.4597   -0.6034 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.3395   -0.9055    0.8606 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203   -1.0517    0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2069   -0.5374    1.5970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4832   -0.3439    1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6075    1.1473    0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8997    1.4166    0.3373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9748   -1.1512    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1472   -0.3333   -1.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2080   -2.3673   -0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9479   -3.5469   -0.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708   -2.4765    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031   -3.0896   -0.4203 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.0362   -0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5867   -2.1002   -0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0438   -1.9986   -1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690    0.5377    1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7440    1.9314    0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200    0.8676   -0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1506   -0.6836   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346    0.6819    2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474    2.1482    1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6742   -0.4918   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1503   -0.4525    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9216    1.3249   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4006    1.7957    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9709    2.3996    0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0310   -1.4830    0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8502   -0.7328   -1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9878   -2.3667   -1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4320   -4.3468   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207   -3.0249    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8997   -2.6179   -1.2976 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  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  7 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
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
M  CHG  1  13  -1
M  END
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PDB for HMDB0304141 (3-methylsulfinylpropyl-glucosinolate)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       5.335  -1.540   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      10.669   0.000   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      12.003   0.770   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0      13.337   0.000   0.000  0.00  0.00           S+0
HETATM   11  O   UNK     0      12.567  -1.334   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      14.107   1.334   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      14.670  -0.770   0.000  0.00  0.00           O-1
HETATM   14  S   UNK     0      12.003  -2.310   0.000  0.00  0.00           S+0
HETATM   15  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      13.337  -6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      16.004  -6.160   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.003  -8.470   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.336  -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   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    7   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   15   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END
Download

3D PDB for HMDB0304141 (3-methylsulfinylpropyl-glucosinolate)

COMPND    HMDB0304141
HETATM    1  C1  UNL     1       5.783  -1.678  -0.803  1.00  0.00           C  
HETATM    2  S1  UNL     1       5.858   0.135  -0.817  1.00  0.00           S  
HETATM    3  O1  UNL     1       7.249   0.524  -0.323  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.671   0.824   0.341  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.250   0.413  -0.010  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.357   1.051   1.029  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.934   0.756   0.838  1.00  0.00           C  
HETATM    8  N1  UNL     1       0.113   1.709   0.655  1.00  0.00           N  
HETATM    9  O2  UNL     1       0.481   3.039   0.622  1.00  0.00           O  
HETATM   10  S2  UNL     1       0.175   4.017  -0.737  1.00  0.00           S  
HETATM   11  O3  UNL     1      -1.282   4.286  -0.795  1.00  0.00           O  
HETATM   12  O4  UNL     1       0.607   3.353  -2.010  1.00  0.00           O  
HETATM   13  O5  UNL     1       0.995   5.460  -0.603  1.00  0.00           O1-
HETATM   14  S3  UNL     1       0.339  -0.905   0.861  1.00  0.00           S  
HETATM   15  C6  UNL     1      -1.420  -1.052   0.609  1.00  0.00           C  
HETATM   16  O6  UNL     1      -2.207  -0.537   1.597  1.00  0.00           O  
HETATM   17  C7  UNL     1      -3.483  -0.344   1.155  1.00  0.00           C  
HETATM   18  C8  UNL     1      -3.608   1.147   0.800  1.00  0.00           C  
HETATM   19  O7  UNL     1      -4.900   1.417   0.337  1.00  0.00           O  
HETATM   20  C9  UNL     1      -3.975  -1.151   0.026  1.00  0.00           C  
HETATM   21  O8  UNL     1      -4.147  -0.333  -1.118  1.00  0.00           O  
HETATM   22  C10 UNL     1      -3.208  -2.367  -0.329  1.00  0.00           C  
HETATM   23  O9  UNL     1      -3.948  -3.547  -0.102  1.00  0.00           O  
HETATM   24  C11 UNL     1      -1.871  -2.477   0.371  1.00  0.00           C  
HETATM   25  O10 UNL     1      -0.903  -3.090  -0.420  1.00  0.00           O  
HETATM   26  H1  UNL     1       4.781  -2.036  -0.494  1.00  0.00           H  
HETATM   27  H2  UNL     1       6.587  -2.100  -0.146  1.00  0.00           H  
HETATM   28  H3  UNL     1       6.044  -1.999  -1.833  1.00  0.00           H  
HETATM   29  H4  UNL     1       4.869   0.538   1.386  1.00  0.00           H  
HETATM   30  H5  UNL     1       4.744   1.931   0.242  1.00  0.00           H  
HETATM   31  H6  UNL     1       3.020   0.868  -0.979  1.00  0.00           H  
HETATM   32  H7  UNL     1       3.151  -0.684  -0.040  1.00  0.00           H  
HETATM   33  H8  UNL     1       2.735   0.682   2.028  1.00  0.00           H  
HETATM   34  H9  UNL     1       2.547   2.148   1.018  1.00  0.00           H  
HETATM   35  H10 UNL     1      -1.674  -0.492  -0.340  1.00  0.00           H  
HETATM   36  H11 UNL     1      -4.150  -0.453   2.061  1.00  0.00           H  
HETATM   37  H12 UNL     1      -2.922   1.325  -0.073  1.00  0.00           H  
HETATM   38  H13 UNL     1      -3.401   1.796   1.648  1.00  0.00           H  
HETATM   39  H14 UNL     1      -4.971   2.400   0.256  1.00  0.00           H  
HETATM   40  H15 UNL     1      -5.031  -1.483   0.266  1.00  0.00           H  
HETATM   41  H16 UNL     1      -4.850  -0.733  -1.683  1.00  0.00           H  
HETATM   42  H17 UNL     1      -2.988  -2.367  -1.420  1.00  0.00           H  
HETATM   43  H18 UNL     1      -3.432  -4.347  -0.325  1.00  0.00           H  
HETATM   44  H19 UNL     1      -2.021  -3.025   1.330  1.00  0.00           H  
HETATM   45  H20 UNL     1      -0.900  -2.618  -1.298  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    3    4
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8    8   14
CONECT    8    9
CONECT    9   10
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   14   15
CONECT   15   16   24   35
CONECT   16   17
CONECT   17   18   20   36
CONECT   18   19   37   38
CONECT   19   39
CONECT   20   21   22   40
CONECT   21   41
CONECT   22   23   24   42
CONECT   23   43
CONECT   24   25   44
CONECT   25   45
END
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SMILES for HMDB0304141 (3-methylsulfinylpropyl-glucosinolate)

CS(=O)CCCC(SC1OC(CO)C(O)C(O)C1O)=NOS([O-])(=O)=O
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INCHI for HMDB0304141 (3-methylsulfinylpropyl-glucosinolate)

InChI=1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/p-1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(Hydroxymethyl)-6-({4-methanesulphinyl-1-[(sulphonatooxy)imino]butyl}sulphanyl)oxane-3,4,5-triolGenerator
3-Methylsulfinylpropyl-glucosinolic acidGenerator
3-Methylsulphinylpropyl-glucosinolateGenerator
3-Methylsulphinylpropyl-glucosinolic acidGenerator
Chemical FormulaC11H20NO10S3
Average Molecular Weight422.46
Monoisotopic Molecular Weight422.02548295
IUPAC Name2-(hydroxymethyl)-6-({4-methanesulfinyl-1-[(sulfonatooxy)imino]butyl}sulfanyl)oxane-3,4,5-triol
Traditional Name2-(hydroxymethyl)-6-({4-methanesulfinyl-1-[(sulfonatooxy)imino]butyl}sulfanyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
CS(=O)CCCC(SC1OC(CO)C(O)C(O)C1O)=NOS([O-])(=O)=O
InChI Identifier
InChI=1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/p-1
InChI KeyPHYYADMVYQURSX-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
Predicted Chromatographic Properties
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-methylsulfinylpropyl-glucosinolate 10V, Negative-QTOFsplash10-08i0-5193000000-9c4a54bc59dffee3bdeb2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-methylsulfinylpropyl-glucosinolate 20V, Negative-QTOFsplash10-03di-9110000000-a8512ea6d3beae6860692019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-methylsulfinylpropyl-glucosinolate 40V, Negative-QTOFsplash10-03di-9600000000-af8b1d02f822513003e82019-02-23Wishart 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 IDFDB030445
KNApSAcK IDNot Available
Chemspider ID3677869
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4479896
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